ISDA: 5WO0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B7A

IUPAC Name: 2'-deoxy-5-formyluridine 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: C10 H15 N2 O15 P3

Molecular weight: 496.152

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 6

Rotatable Bonds: 14

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits	2.0.6	[[(2~{R},3~{S},5~{R})-5-[5-methanoyl-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	C2(COP(=O)(O)OP(O)(OP(=O)(O)O)=O)C(CC(N1C(NC(C(C=O)=C1)=O)=O)O2)O
InChI	InChI	1.03	InChI=1S/C10H15N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,14H,1,4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
InChIKey	InChI	1.03	YCOXPTBWJXOXAV-XLPZGREQSA-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(C=O)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(C=O)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)C=O)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)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	87317409
SureChEMBL	SCHEMBL1966238