ISDA: 5WNZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B7J

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

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: C10 H16 N3 O14 P3

Molecular weight: 495.167

Hydrogen Bond Acceptor: 17

Hydrogen Bond Donor: 6

Rotatable Bonds: 15

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits	2.0.6	[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methanoyl-2-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(N=C(C(C=O)=C1)N)=O)O2)O
InChI	InChI	1.03	InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
InChIKey	InChI	1.03	UIFNWSMURHAIJK-XLPZGREQSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
SMILES	OpenEye OEToolkits	2.0.6	C1C(C(OC1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	72544084
SureChEMBL	SCHEMBL17027941