ISDA: 5WNY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B7P

IUPAC Name: 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccn([C@H]2CCCO2)c(=O)[nH]1

InChI: InChI=1S/C8H10N2O3/c11-6-3-4-10(8(12)9-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H,9,11,12)/t7-/m1/s1

InChI Key: CWWIKVUHBBTKHC-SSDOTTSWSA-N

Physiochemical Descriptor:

Formula: C9 H14 F N2 O14 P3

Molecular weight: 486.132

Hydrogen Bond Acceptor: 15

Hydrogen Bond Donor: 6

Rotatable Bonds: 13

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits	2.0.6	[[(2~{R},3~{S},5~{R})-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O
InChI	InChI	1.03	InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey	InChI	1.03	YQOCUTDPKPPQGA-RRKCRQDMSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
SMILES	CACTVS	3.385	O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
SMILES	OpenEye OEToolkits	2.0.6	C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	503023
SureChEMBL	SCHEMBL152962