ISDA: 9Y62

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CU0

IUPAC Name: 2'-deoxycytidine-5'-(alpha-thio)-triphosphate, Sp isomer

Formal Charge: 0

Type: non-polymer

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: C9 H16 N3 O12 P3 S

Molecular weight: 483.223

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 6

Rotatable Bonds: 14

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl] phosphono hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H16N3O12P3S/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(22-8)4-21-27(20,28)24-26(18,19)23-25(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,28)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+,27-/m0/s1
InChIKey	InChI	1.06	CBYOGVVSAABFCZ-HAHHPWOESA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=S)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=S)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=S)(O)OP(=O)(O)OP(=O)(O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O