NP-MRD: Showing NP-Card for 3'-O-(alpha-D-glucosyl)inosine (NP0029243)

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Record Information

Version

2.0

Created at

2021-06-19 20:55:18 UTC

Updated at

2021-06-29 23:56:29 UTC

NP-MRD ID

NP0029243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-O-(alpha-D-glucosyl)inosine

Provided By

JEOL Database JEOL Logo

Description

3'-O-(alpha-D-glucosyl)inosine is found in Ligia exotica. 3'-O-(alpha-D-glucosyl)inosine was first documented in 2000 (Kim, S. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122553D          

 52 55  0  0  0  0            999 V2000
   -4.5971   -3.5221    5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.2580    4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -4.0348    3.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -3.7678    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.7705    1.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.9958    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.1427    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.1556    5.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4215    4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8792    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.3187    2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794    0.9129    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.9233    1.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5142    2.9229    1.9650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7227    3.9159    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    1.1811    0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3678    0.6483   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.5317   -1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0861    1.6465   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.4056   -3.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0492    0.6362   -4.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4110   -0.5753   -5.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.1334   -3.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1183   -1.3845   -4.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.3038   -2.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4958   -0.7125   -3.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.0102   -1.7550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340    0.7869   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.0261    0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7675   -1.0466   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -4.8288    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -4.4933    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.4449    4.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.0443    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.4433    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    2.4282    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.4075    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    4.5684    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7708   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    2.5267   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.3339   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6027    1.3126   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6634    0.3752    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.8063    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 23  1  0  0  0  0
 18 17  1  0  0  0  0
 16 29  1  0  0  0  0
 29 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
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 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
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  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
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 18 19  1  0  0  0  0
  6 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  0  0  0  0
 23 24  1  0  0  0  0
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 24 46  1  0  0  0  0
 23 45  1  6  0  0  0
 18 40  1  1  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 20 41  1  1  0  0  0
 27 49  1  6  0  0  0
 28 50  1  0  0  0  0
 25 47  1  1  0  0  0
 26 48  1  0  0  0  0
 22 44  1  0  0  0  0
 16 39  1  6  0  0  0
 29 51  1  1  0  0  0
 11 34  1  6  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 30 52  1  0  0  0  0
 15 38  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.5971   -3.5221    5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.2580    4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -4.0348    3.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -3.7678    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.7705    1.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.9958    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.1427    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.1556    5.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4215    4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8792    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.3187    2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794    0.9129    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.9233    1.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5142    2.9229    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    3.9159    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3678    0.6483   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.5317   -1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0861    1.6465   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.4056   -3.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0492    0.6362   -4.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.5753   -5.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.1334   -3.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1183   -1.3845   -4.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.3038   -2.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4958   -0.7125   -3.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.0102   -1.7550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340    0.7869   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3960    1.7708   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5604   -0.3339   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    1.1184   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 33  1  0
M  END


  Mrv1652306192122553D          

 52 55  0  0  0  0            999 V2000
   -4.5971   -3.5221    5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.2580    4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -4.0348    3.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -3.7678    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.7705    1.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.9958    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.1427    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.1556    5.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4215    4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8792    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.3187    2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794    0.9129    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1862    3.4075    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7136    0.5671   -4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -1.7414   -4.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.1184   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.5735   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.7482   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.3687    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.3752    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.8063    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 23  1  0  0  0  0
 18 17  1  0  0  0  0
 16 29  1  0  0  0  0
 29 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 46  1  0  0  0  0
 23 45  1  6  0  0  0
 18 40  1  1  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 20 41  1  1  0  0  0
 27 49  1  6  0  0  0
 28 50  1  0  0  0  0
 25 47  1  1  0  0  0
 26 48  1  0  0  0  0
 22 44  1  0  0  0  0
 16 39  1  6  0  0  0
 29 51  1  1  0  0  0
 11 34  1  6  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 30 52  1  0  0  0  0
 15 38  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N([H])C3=O)[C@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O10/c21-1-5-8(23)9(24)10(25)16(29-5)30-12-6(2-22)28-15(11(12)26)20-4-19-7-13(20)17-3-18-14(7)27/h3-6,8-12,15-16,21-26H,1-2H2,(H,17,18,27)/t5-,6+,8-,9+,10-,11+,12+,15+,16-/m0/s1

> <INCHI_KEY>
PFEWWUARCYIUQY-AOAVGEITSA-N

> <FORMULA>
C16H22N4O10

> <MOLECULAR_WEIGHT>
430.37

> <EXACT_MASS>
430.133592924

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70028530751781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.249373682666665

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.057432596953692

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933604276365559

> <JCHEM_PKA_STRONGEST_BASIC>
0.5840618817450582

> <JCHEM_POLAR_SURFACE_AREA>
208.35

> <JCHEM_REFRACTIVITY>
93.74510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.5971   -3.5221    5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.2580    4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -4.0348    3.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -3.7678    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.7705    1.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.9958    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.1427    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.1556    5.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4215    4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8792    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.3187    2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794    0.9129    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.9233    1.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5142    2.9229    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    3.9159    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    1.1811    0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3678    0.6483   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.5317   -1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0861    1.6465   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.4056   -3.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0492    0.6362   -4.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.5753   -5.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.1334   -3.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1183   -1.3845   -4.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.3038   -2.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4958   -0.7125   -3.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.0102   -1.7550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340    0.7869   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.0261    0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7675   -1.0466   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -4.8288    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -4.4933    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.4449    4.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.0443    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.4433    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    2.4282    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.4075    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    4.5684    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7708   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    2.5267   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.3339   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    1.1184   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    1.3126   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.1322   -5.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.5671   -4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -1.7414   -4.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.1184   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.5735   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.7482   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.3687    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.3752    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.8063    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 23  1  0
 18 17  1  0
 16 29  1  0
 29 11  1  0
 11 12  1  0
 12 13  1  0
 13 16  1  0
 13 14  1  0
 16 17  1  0
 29 30  1  0
 11 10  1  0
 14 15  1  0
  3  4  1  0
 27 28  1  0
 25 26  1  0
 21 22  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  7  2  1  0
  7  6  2  0
 23 25  1  0
 25 27  1  0
 27 18  1  0
 18 19  1  0
  6 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 19 20  1  0
  2  1  2  0
 23 24  1  0
 20 21  1  0
 24 46  1  0
 23 45  1  6
 18 40  1  1
 21 42  1  0
 21 43  1  0
 20 41  1  1
 27 49  1  6
 28 50  1  0
 25 47  1  1
 26 48  1  0
 22 44  1  0
 16 39  1  6
 29 51  1  1
 11 34  1  6
 13 35  1  6
 14 36  1  0
 14 37  1  0
 30 52  1  0
 15 38  1  0
  3 31  1  0
  4 32  1  0
  9 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.597  -3.522   5.452  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.993  -3.258   4.418  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.120  -4.035   3.275  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.466  -3.768   2.086  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.655  -2.771   1.879  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.500  -1.996   2.983  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.089  -2.143   4.220  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.692  -1.156   5.083  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.853  -0.422   4.380  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.716  -0.879   3.093  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.876  -0.319   2.045  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.279   0.913   2.520  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.451   1.923   1.500  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.514   2.923   1.965  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.723   3.916   0.973  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.828   1.181   0.215  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.368   0.648  -0.395  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.920   1.532  -1.379  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.086   1.647  -2.532  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.090   0.406  -3.234  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.049   0.636  -4.412  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.411  -0.575  -5.067  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.264  -0.133  -3.721  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.118  -1.385  -4.405  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.205  -0.304  -2.530  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.496  -0.713  -3.014  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.320   1.010  -1.755  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.134   0.787  -0.592  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.651   0.026   0.768  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.768  -1.047  -0.163  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.737  -4.829   3.360  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.693  -4.493   1.289  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.320   0.445   4.752  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.074  -1.044   1.864  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.506   2.443   1.386  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.467   2.428   2.182  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.186   3.408   2.891  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.345   4.568   1.343  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.396   1.771  -0.511  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.029   2.527  -0.933  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.560  -0.334  -2.573  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.968   1.118  -4.060  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.603   1.313  -5.149  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.603  -1.132  -5.103  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.714   0.567  -4.437  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.030  -1.741  -4.470  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.863  -1.118  -1.879  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.111  -0.574  -2.265  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.841   1.748  -2.377  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.546   0.369   0.070  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.663   0.375   1.005  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.150  -1.806   0.327  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    7    1                                                  
CONECT    3    4    2   31                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    2    6    8                                                  
CONECT    8    9    7                                                       
CONECT    9   10    8   33                                                  
CONECT   10   11    6    9                                                  
CONECT   11   29   12   10   34                                             
CONECT   12   11   13                                                       
CONECT   13   12   16   14   35                                             
CONECT   14   13   15   36   37                                             
CONECT   15   14   38                                                       
CONECT   16   29   13   17   39                                             
CONECT   17   18   16                                                       
CONECT   18   17   27   19   40                                             
CONECT   19   18   20                                                       
CONECT   20   23   19   21   41                                             
CONECT   21   22   20   42   43                                             
CONECT   22   21   44                                                       
CONECT   23   20   25   24   45                                             
CONECT   24   23   46                                                       
CONECT   25   26   23   27   47                                             
CONECT   26   25   48                                                       
CONECT   27   28   25   18   49                                             
CONECT   28   27   50                                                       
CONECT   29   16   11   30   51                                             
CONECT   30   29   52                                                       
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
   -4.5971   -3.5221    5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.2580    4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -4.0348    3.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -3.7678    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -2.7705    1.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.9958    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.1427    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.1556    5.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.4215    4.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8792    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.3187    2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794    0.9129    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.9233    1.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5142    2.9229    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    3.9159    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    1.1811    0.2147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3678    0.6483   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.5317   -1.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0861    1.6465   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.4056   -3.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0492    0.6362   -4.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.5753   -5.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.1334   -3.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1183   -1.3845   -4.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.3038   -2.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4958   -0.7125   -3.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.0102   -1.7550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340    0.7869   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.0261    0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7675   -1.0466   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -4.8288    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -4.4933    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.4449    4.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.0443    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.4433    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    2.4282    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.4075    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    4.5684    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7708   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    2.5267   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.3339   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    1.1184   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    1.3126   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.1322   -5.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.5671   -4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -1.7414   -4.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.1184   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.5735   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.7482   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.3687    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.3752    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.8063    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 23  1  0
 18 17  1  0
 16 29  1  0
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 11 12  1  0
 12 13  1  0
 13 16  1  0
 13 14  1  0
 16 17  1  0
 29 30  1  0
 11 10  1  0
 14 15  1  0
  3  4  1  0
 27 28  1  0
 25 26  1  0
 21 22  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  7  2  1  0
  7  6  2  0
 23 25  1  0
 25 27  1  0
 27 18  1  0
 18 19  1  0
  6 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 19 20  1  0
  2  1  2  0
 23 24  1  0
 20 21  1  0
 24 46  1  0
 23 45  1  6
 18 40  1  1
 21 42  1  0
 21 43  1  0
 20 41  1  1
 27 49  1  6
 28 50  1  0
 25 47  1  1
 26 48  1  0
 22 44  1  0
 16 39  1  6
 29 51  1  1
 11 34  1  6
 13 35  1  6
 14 36  1  0
 14 37  1  0
 30 52  1  0
 15 38  1  0
  3 31  1  0
  4 32  1  0
  9 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂N₄O₁₀

Average Mass

430.3700 Da

Monoisotopic Mass

430.13359 Da

IUPAC Name

9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

Traditional Name

9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N([H])C3=O)[C@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H22N4O10/c21-1-5-8(23)9(24)10(25)16(29-5)30-12-6(2-22)28-15(11(12)26)20-4-19-7-13(20)17-3-18-14(7)27/h3-6,8-12,15-16,21-26H,1-2H2,(H,17,18,27)/t5-,6+,8-,9+,10-,11+,12+,15+,16-/m0/s1

InChI Key

PFEWWUARCYIUQY-AOAVGEITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ligia exotica	JEOL database	Kim, S. H., et al, J. Nat. Prod. 63, 1188 (2000)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-4.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.75 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kim, S. H., et al. (2000). Kim, S. H., et al, J. Nat. Prod. 63, 1188 (2000). J. Nat. Prod..

Showing NP-Card for 3'-O-(alpha-D-glucosyl)inosine (NP0029243)

MOL for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

3D MOL for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

3D SDF for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

3D-SDF for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

PDB for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

3D PDB for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

SMILES for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

INCHI for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

Structure for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)

3D Structure for NP0029243 (3'-O-(alpha-D-glucosyl)inosine)