NP-MRD: Showing NP-Card for ({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid (NP0312036)

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Record Information

Version

2.0

Created at

2022-09-11 08:28:03 UTC

Updated at

2022-09-11 08:28:03 UTC

NP-MRD ID

NP0312036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210282D          

 32 34  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    5.8453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    6.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    5.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    6.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    7.1507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    7.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    7.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    7.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    8.4561    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    8.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    9.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  6  0  0  0
  9 31  1  0  0  0  0
  6 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5153   -4.7252    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -3.9396    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -2.7917    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -2.6024    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.4233    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227   -1.1877    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -0.3962    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    0.8770   -0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    1.4590   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    0.5565   -0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.8659   -1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4955   -0.0285   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    0.7045   -0.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8778    0.0452   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.9000   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    0.2743    0.0263 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0822   -0.6206   -0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.6581    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    1.5266    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    1.1494    0.3299 P   0  0  2  0  0  5  0  0  0  0  0  0
    6.6320    0.6892    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    2.5959   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -0.0039   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -1.3823   -0.3423 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4664   -1.1358   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -2.6624   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583   -1.8025    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    1.9677   -0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7085    1.6147    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    2.2209   -0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9103    2.5874    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.5900   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.7880   -0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846   -0.7926    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    2.5090   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.9074   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.9380   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.9144   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -0.1747    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.7945    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    2.9854   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -2.3637   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -2.6769    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    2.7800   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.6709    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    3.0105   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    3.5684    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -1.9489   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 18  1  0
 16 17  2  0
 16 19  1  0
 20 19  1  1
 20 22  1  0
 20 21  2  0
 20 23  1  0
 23 24  1  0
 24 26  1  0
 24 27  1  0
 24 25  2  0
 13 12  1  0
 12 11  1  0
 11 30  1  0
 30 31  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7 32  2  0
 32 33  1  0
 33  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 30 28  1  0
 32 10  1  0
  5  7  1  0
 29 45  1  0
 28 44  1  1
 13 37  1  6
 14 38  1  0
 14 39  1  0
 18 40  1  0
 22 41  1  0
 26 42  1  0
 27 43  1  0
 11 36  1  6
 30 46  1  6
 31 47  1  0
  9 35  1  0
 33 48  1  0
  2  1  1  0
  6 34  1  0
M  END


  Mrv1652309112210282D          

 32 34  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    5.8453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    6.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    5.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    6.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    7.1507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    7.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    7.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    7.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    8.4561    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    8.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    9.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  6  0  0  0
  9 31  1  0  0  0  0
  6 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@H]1O)N1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6+,9-/m1/s1

> <INCHI_KEY>
XKMLYUALXHKNFT-GFRUICAKSA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.18

> <EXACT_MASS>
522.990661209

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.677511090796415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <JCHEM_LOGP>
-4.828168425732583

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9360495358007195

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8915965246299749

> <JCHEM_PKA_STRONGEST_BASIC>
2.398922734604705

> <JCHEM_POLAR_SURFACE_AREA>
295.7999999999999

> <JCHEM_REFRACTIVITY>
107.82090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3R,4S,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  N   UNK     0       7.591   4.383   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.185   6.029   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.185   7.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.061   8.474   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.900  10.006   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      -2.146  10.911   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      -1.241  12.157   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.051   9.665   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.392  11.816   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -3.231  13.348   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -1.699  13.187   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.762  13.509   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.070  14.879   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -4.316  15.785   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -5.561  16.690   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.410  17.031   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.221  14.539   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.650   8.045   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.126   9.510   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.555   6.799   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.095   6.799   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   12   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   10   30                                                  
CONECT   30   29                                                            
CONECT   31    9    6   32                                                  
CONECT   32   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₅O₁₄P₃

Average Mass

523.1800 Da

Monoisotopic Mass

522.99066 Da

IUPAC Name

({[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[(2R,3R,4S,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@H]1O)N1C=NC2=C1NC(=N)N=C2O

InChI Identifier

InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6+,9-/m1/s1

InChI Key

XKMLYUALXHKNFT-GFRUICAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-4.8	ChemAxon
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	2.4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	295.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.82 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid (NP0312036)

MOL for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

3D MOL for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

3D SDF for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

3D-SDF for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

PDB for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

3D PDB for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

SMILES for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

INCHI for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

Structure for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)

3D Structure for NP0312036 (({[(2r,3r,4s,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid)