NP-MRD: Showing NP-Card for 2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid (NP0316890)

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Record Information

Version

2.0

Created at

2022-09-11 16:22:57 UTC

Updated at

2022-09-11 16:22:57 UTC

NP-MRD ID

NP0316890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218222D          

 53 56  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -5.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -4.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6324   -3.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7217   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8777   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982   -1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0337   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475   -3.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   -4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -5.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -6.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -7.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  2  0  0  0  0
  4 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   13.7132   -3.1785    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5063   -2.6253    1.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 65  1  0
 15 66  1  0
 14 63  1  6
 16 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  6
 23 73  1  0
 24 74  1  6
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  6
 32 81  1  6
 33 82  1  0
 33 83  1  0
 37 84  1  0
 39 85  1  1
 40 86  1  0
 40 87  1  0
 41 88  1  0
 41 89  1  0
 44 90  1  0
 47 91  1  0
 48 92  1  6
 49 93  1  0
 50 94  1  1
 51 95  1  0
 52 96  1  0
 53 97  1  0
 13 62  1  6
 54 98  1  0
 10 57  1  0
 11 58  1  1
 12 59  1  0
 12 60  1  0
 12 61  1  0
  9 56  1  0
  2  1  1  0
  6 55  1  0
M  END


  Mrv1652309112218222D          

 53 56  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -5.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -4.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -4.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861   -3.6019    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324   -3.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398   -3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8777   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982   -1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0337   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475   -3.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   -4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -5.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -6.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -7.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  2  0  0  0  0
  4 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(NC1=CC=C(CC(O)C(O)C(O)COC2OC(COP(O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)C=C1)C1NC2=C(NC1C)NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)

> <INCHI_KEY>
SCBIBGUJSMHIAI-UHFFFAOYSA-N

> <FORMULA>
C30H45N6O16P

> <MOLECULAR_WEIGHT>
776.69

> <EXACT_MASS>
776.262966391

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.39151491288858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)pentanedioic acid

> <JCHEM_LOGP>
-4.807384565621917

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.958950937756605

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6577591293223097

> <JCHEM_PKA_STRONGEST_BASIC>
5.913062740104564

> <JCHEM_POLAR_SURFACE_AREA>
354.5299999999999

> <JCHEM_REFRACTIVITY>
198.528

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic 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  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001 -14.630   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.497 -10.018   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.003  -9.698   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.629  -8.291   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.161  -8.130   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      13.787  -6.724   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      12.381  -6.097   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.194  -7.350   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.414  -5.317   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.945  -5.156   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.572  -3.749   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.103  -3.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.730  -2.181   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.261  -2.020   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.824  -0.935   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.851  -6.402   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.382  -6.241   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.224  -7.808   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.773 -11.032   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.305 -11.193   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.743 -12.176   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.063 -13.683   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      -8.002 -21.560   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0     -10.669 -21.560   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -9.336 -19.250   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37                                                            
CONECT   39    7   40                                                       
CONECT   40   39    4                                                       
CONECT   41    2   42   52                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   41   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅N₆O₁₆P

Average Mass

776.6900 Da

Monoisotopic Mass

776.26297 Da

IUPAC Name

2-({[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)pentanedioic acid

Traditional Name

2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(NC1=CC=C(CC(O)C(O)C(O)COC2OC(COP(O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)C=C1)C1NC2=C(NC1C)NC(=N)N=C2O

InChI Identifier

InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)

InChI Key

SCBIBGUJSMHIAI-UHFFFAOYSA-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

Species Name	Source	Reference
Methanothermobacter thermautotrophicus	LOTUS Database	35616633

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)	1.66	ChemAxon
pKa (Strongest Basic)	5.91	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	354.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	198.53 m³·mol⁻¹	ChemAxon
Polarizability	75.39 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	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid (NP0316890)

MOL for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D MOL for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D SDF for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D-SDF for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

PDB for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D PDB for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

SMILES for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

INCHI for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

Structure for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)

3D Structure for NP0316890 (2-{[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1h-pteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy}pentanedioic acid)