ISDA: 9QWT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4AC

IUPAC Name: N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE

Formal Charge: 0

Type: RNA LINKING

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ncccn1[C@H]1CCCO1

InChI: InChI=1S/C8H10N2O2/c11-8-9-4-2-5-10(8)7-3-1-6-12-7/h2,4-5,7H,1,3,6H2/t7-/m1/s1

InChI Key: AKXKPKRAUWTVBW-SSDOTTSWSA-N

Physiochemical Descriptor:

Formula: C11 H16 N3 O9 P

Molecular weight: 365.233

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 10

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-acetylcytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits	1.5.0	[(2R,3S,4R,5R)-5-(4-acetamido-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC1=NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
SMILES	CACTVS	3.341	CC(=O)NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/t6-,8-,9-,10-/m1/s1
InChIKey	InChI	1.03	ZVZPSHDOUJPFEV-PEBGCTIMSA-N

Chemical Database Mapping