ISDA: 12EZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DB4

IUPAC Name: 4-amino-7-[5-thio-5-S-(1H-1,2,4-triazol-3-yl)-alpha-L-arabinofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ccn([C@H]3CC[C@H](CSc4nc[nH]n4)O3)c2n1

InChI: InChI=1S/C13H14N6OS/c1-2-11(19-4-3-9-5-14-7-15-12(9)19)20-10(1)6-21-13-16-8-17-18-13/h3-5,7-8,10-11H,1-2,6H2,(H,16,17,18)/t10-,11-/m1/s1

InChI Key: CZSSTIUUHBRIMD-GHMZBOCLSA-N

Physiochemical Descriptor:

Formula: C14 H14 N8 O3 S

Molecular weight: 374.378

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-amino-7-[5-thio-5-S-(1H-1,2,4-triazol-3-yl)-alpha-L-arabinofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	4-azanyl-7-[(2~{R},3~{R},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(1~{H}-1,2,4-triazol-3-ylsulfanylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ncnc2c1c(cn2C1OC(CSc2nc[NH]n2)C(O)C1O)C#N
InChI	InChI	1.06	InChI=1S/C14H14N8O3S/c15-1-6-2-22(12-8(6)11(16)17-4-18-12)13-10(24)9(23)7(25-13)3-26-14-19-5-20-21-14/h2,4-5,7,9-10,13,23-24H,3H2,(H2,16,17,18)(H,19,20,21)/t7-,9-,10+,13+/m0/s1
InChIKey	InChI	1.06	FZJKNIODXZQCEI-UFAOYGAJSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@@H](CSc4n[nH]cn4)[C@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CSc4n[nH]cn4)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@H]([C@@H](O3)CSc4nc[nH]n4)O)O)N)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c2c(ncnc2n1C3C(C(C(O3)CSc4nc[nH]n4)O)O)N)C#N