ISDA: 6ZX3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QRZ

IUPAC Name: [(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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 H14 N3 O9 P S

Molecular weight: 383.272

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 6

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H14N3O9PS/c11-8(24)3-1-5(14)12-10(17)13(3)9-7(16)6(15)4(22-9)2-21-23(18,19)20/h1,4,6-7,9,15-16H,2H2,(H2,11,24)(H,12,14,17)(H2,18,19,20)/t4-,6-,7-,9-/m1/s1
InChIKey	InChI	1.03	FOTDNYQDMJFRSX-FJGDRVTGSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
SMILES	CACTVS	3.385	NC(=S)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=S)N
SMILES	OpenEye OEToolkits	2.0.7	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=S)N

Chemical Database Mapping

Database	Reference ID
PubChem	102208438

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