ISDA: 33YN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KOY

IUPAC Name: (2~{S})-4-[[(2~{S},6~{R})-6-(6-aminopurin-9-yl)morpholin-2-yl]methylsulfanyl]-2-azanyl-butanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CNCCO3)c2n1

InChI: InChI=1S/C9H11N5O/c1-2-15-8(4-10-1)14-6-13-7-3-11-5-12-9(7)14/h3,5-6,8,10H,1-2,4H2/t8-/m1/s1

InChI Key: KVZFEPFQFNJQQQ-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C14 H21 N7 O3 S

Molecular weight: 367.427

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-4-[[(2~{S},6~{R})-6-(6-aminopurin-9-yl)morpholin-2-yl]methylsulfanyl]-2-azanyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H21N7O3S/c15-9(14(22)23)1-2-25-5-8-3-17-4-10(24-8)21-7-20-11-12(16)18-6-19-13(11)21/h6-10,17H,1-5,15H2,(H,22,23)(H2,16,18,19)/t8-,9-,10+/m0/s1
InChIKey	InChI	1.06	FUXHZNXZXBEXJI-LPEHRKFASA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCSC[C@@H]1CNC[C@@H](O1)n2cnc3c(N)ncnc23)C(O)=O
SMILES	CACTVS	3.385	N[CH](CCSC[CH]1CNC[CH](O1)n2cnc3c(N)ncnc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3CNC[C@H](O3)CSCC[C@@H](C(=O)O)N)N
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)C3CNCC(O3)CSCCC(C(=O)O)N)N