N5C

5-nitrocytidine 5'-(tetrahydrogen triphosphate)

Created:	2007-12-28
Last modified:	2011-06-04

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1 entries where N5C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	6
Bond Count	48
Aromatic Bond Count	0

2D diagram of N5C

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Chemical Component Summary
Name	5-nitrocytidine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(4-amino-5-nitro-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
Formula	C₉ H₁₅ N₄ O₁₆ P₃
Molecular Weight	528.154
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C([N+]([O-])=O)=C1)C(O)C2O
SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1[N+]([O-])=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
InChIKey	InChI	1.03	FDSJHYVWUMETJX-UAKXSSHOSA-N

Related Resource References

Resource Name	Reference
PubChem	16090350
ChEMBL	CHEMBL609725

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