ISDA: 5W8E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SXZ

IUPAC Name: (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CCCO3)c2n1

InChI: InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1

InChI Key: DAKONNSVCLKUJN-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C19 H28 N6 O6 S

Molecular weight: 468.527

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 5

Rotatable Bonds: 15

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid (non-preferred name)
OpenEye OEToolkits	2.0.6	(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-(3-methylbutanoylamino)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CCSCC1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O)CC(C)C
InChI	InChI	1.03	InChI=1S/C19H28N6O6S/c1-9(2)5-12(26)24-10(19(29)30)3-4-32-6-11-14(27)15(28)18(31-11)25-8-23-13-16(20)21-7-22-17(13)25/h7-11,14-15,18,27-28H,3-6H2,1-2H3,(H,24,26)(H,29,30)(H2,20,21,22)/t10-,11+,14+,15+,18+/m0/s1
InChIKey	InChI	1.03	DHVHVJZUMVOUEH-MBRXSIFGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CC(=O)N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILES	CACTVS	3.385	CC(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	129626300

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