ISDA: 9IZR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SC

IUPAC Name: 2'-deoxycytidine-5'-thio-monophosphate

Formal Charge: 0

Type: DNA 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: C9 H14 N3 O6 P S

Molecular weight: 323.263

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2'-deoxy-5'-O-thiophosphonocytidine
OpenEye OEToolkits	3.1.0.0	4-azanyl-1-[(2~{R},4~{S},5~{R})-5-[bis(oxidanyl)phosphinothioyloxymethyl]-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OP(O)(=S)OCC1OC(CC1O)N1C=CC(N)=NC1=O
InChI	InChI	1.06	InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
InChIKey	InChI	1.06	FHBXKBNKQMSUIJ-SHYZEUOFSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2
SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=S)O2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	159480
SureChEMBL	4862629