MD1

PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER

Created: 2003-09-29
Last modified:  2012-01-05

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count8
Bond Count77
Aromatic Bond Count16
2D diagram of MD1

Chemical Component Summary

NamePHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER
Systematic Name (OpenEye OEToolkits)[(Z,2R)-4-[(6R)-2-amino-4-oxo-5,6-dihydro-3H-pteridin-6-yl]-2-hydroxy-3,4-bis-sulfanyl-but-3-enyl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
FormulaC20 H26 N10 O13 P2 S2
Molecular Weight740.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2NC(=NC=1N=CC(NC=12)C(/S)=C(/S)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O)N
SMILESCACTVS3.385NC1=NC2=C(N[CH](C=N2)C(S)=C(S)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1
SMILESOpenEye OEToolkits1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(=C(C4C=NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O)O)N=C(NC2=O)N
Canonical SMILESCACTVS3.385 NC1=NC2=C(N[C@H](C=N2)C(\S)=C(S)/[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.5 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H](/C(=C(\[C@H]4C=NC5=C(N4)C(=O)NC(=N5)N)/S)/S)O)O)O)N=C(NC2=O)N
InChIInChI1.03 InChI=1S/C20H26N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4-7,10-11,18,25,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,21,26,28,34)(H3,22,27,29,35)/b13-12-/t5-,6-,7-,10-,11-,18-/m1/s1
InChIKeyInChI1.03 IRGDLSAXQOKWLX-XHEYTWMPSA-N

Related Resource References

Resource NameReference
PubChem 5288791, 135509121, 4369291