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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14 entries where MD1 is found as a standalone ligand1 entries where MD1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	8
Bond Count	77
Aromatic Bond Count	16

2D diagram of MD1

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Chemical Component Summary
Name	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
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
Formula	C₂₀ H₂₆ N₁₀ O₁₃ P₂ S₂
Molecular Weight	740.557
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=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
SMILES	CACTVS	3.385	NC1=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
SMILES	OpenEye OEToolkits	1.7.5	c1nc2c(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 SMILES	CACTVS	3.385	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 SMILES	OpenEye OEToolkits	1.7.5	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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	IRGDLSAXQOKWLX-XHEYTWMPSA-N

Related Resource References

Resource Name	Reference
PubChem	5288791, 135509121, 4369291

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