ISDA: 9WGT

A1MBK
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MBK

IUPAC Name: (2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[4-azanyl-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(-c3cn([C@H]4CCCO4)c4ncncc34)cc2c1

InChI: InChI=1S/C18H15N3OS/c1-2-5-15-12(4-1)8-16(23-15)14-10-21(17-6-3-7-22-17)18-13(14)9-19-11-20-18/h1-2,4-5,8-11,17H,3,6-7H2/t17-/m1/s1

InChI Key: DWMCGBCALGFQEZ-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C21 H23 N5 O4 S

Molecular weight: 441.503

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[4-azanyl-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H23N5O4S/c1-9-3-10-5-14(31-18(10)12(4-9)29-2)11-7-26(20-15(11)19(23)24-8-25-20)21-17(28)16(27)13(6-22)30-21/h3-5,7-8,13,16-17,21,27-28H,6,22H2,1-2H3,(H2,23,24,25)/t13-,16-,17-,21-/m1/s1
InChIKey	InChI	1.06	GLTOJXKSFNMDDX-TXRZWFJJSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C)cc2cc(sc12)c3cn([C@@H]4O[C@H](CN)[C@@H](O)[C@H]4O)c5ncnc(N)c35
SMILES	CACTVS	3.385	COc1cc(C)cc2cc(sc12)c3cn([CH]4O[CH](CN)[CH](O)[CH]4O)c5ncnc(N)c35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2cc(sc2c(c1)OC)c3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CN)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2cc(sc2c(c1)OC)c3cn(c4c3c(ncn4)N)C5C(C(C(O5)CN)O)O

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