NDO

NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE PHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where NDO is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	9
Bond Count	79
Aromatic Bond Count	16

2D diagram of NDO

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Chemical Component Summary
Name	NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE PHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxypurin-9-yl)-4-phosphonooxy-oxolan-2-yl]methoxy]phosphoryl] phosphate
Formula	C₂₁ H₂₇ N₆ O₁₈ P₃
Molecular Weight	744.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(O)ncnc45)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5O)OP(=O)(O)O)O)O)O)C(=O)N
Canonical SMILES	CACTVS	3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(O)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5O)OP(=O)(O)O)O)O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C21H27N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1-4,7-8,10-11,13-16,20-21,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey	InChI	1.03	WKSUSMNNBQFESD-NNYOXOHSSA-N

Related Resource References

Resource Name	Reference
PubChem	5289000, 135509137, 6323443

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