ISDA: 9W40

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUU

IUPAC Name: (2R,3R,4S,5R)-2-[6-azanyl-2-[2-(6-bromanyl-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(CCOc3ncc4ncn([C@H]5CCCO5)c4n3)c[nH]c2c1

InChI: InChI=1S/C19H19N5O2/c1-2-5-15-14(4-1)13(10-20-15)7-9-26-19-21-11-16-18(23-19)24(12-22-16)17-6-3-8-25-17/h1-2,4-5,10-12,17,20H,3,6-9H2/t17-/m1/s1

InChI Key: WVBWUSNYOFBZOD-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C20 H21 Br N6 O5

Molecular weight: 505.322

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 5

Rotatable Bonds: 10

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-2-[2-(6-bromanyl-1~{H}-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21BrN6O5/c21-10-1-2-11-9(6-23-12(11)5-10)3-4-31-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)13(7-28)32-19/h1-2,5-6,8,13,15-16,19,23,28-30H,3-4,7H2,(H2,22,25,26)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.06	OXLUZSPXALFOBX-NVQRDWNXSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc4n(cnc14)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O
SMILES	CACTVS	3.385	Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc4n(cnc14)[CH]5O[CH](CO)[CH](O)[CH]5O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)[nH]cc2CCOc3nc(c4c(n3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)[nH]cc2CCOc3nc(c4c(n3)n(cn4)C5C(C(C(O5)CO)O)O)N

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