ISDA: 12SN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DCZ

IUPAC Name: [(2S,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Formal Charge: 0

Type: RNA linking

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ccn([C@H]3CCCO3)c2n1

InChI: InChI=1S/C10H11N3O/c1-2-9(14-5-1)13-4-3-8-6-11-7-12-10(8)13/h3-4,6-7,9H,1-2,5H2/t9-/m1/s1

InChI Key: QATFUMCNVIEPBP-SECBINFHSA-N

Physiochemical Descriptor:

Formula: C11 H14 F N4 O7 P

Molecular weight: 364.224

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(2S,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits	3.1.0.0	[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoranyl-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1(F)OC(n2ccc3c(N)ncnc32)C(O)C1O
InChI	InChI	1.06	InChI=1S/C11H14FN4O7P/c12-11(3-22-24(19,20)21)7(18)6(17)10(23-11)16-2-1-5-8(13)14-4-15-9(5)16/h1-2,4,6-7,10,17-18H,3H2,(H2,13,14,15)(H2,19,20,21)/t6-,7+,10-,11-/m1/s1
InChIKey	InChI	1.06	HLGBNZPYXFQXAX-LRMGWDNHSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(ccc12)[C@@H]3O[C@](F)(CO[P](O)(O)=O)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	Nc1ncnc2n(ccc12)[CH]3O[C](F)(CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@](O3)(COP(=O)(O)O)F)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cn(c2c1c(ncn2)N)C3C(C(C(O3)(COP(=O)(O)O)F)O)O