ISDA: 6S70

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KYB

IUPAC Name: 1-[5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine

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 H34 N10 O3

Molecular weight: 450.538

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 7

Rotatable Bonds: 16

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H34N10O3/c20-5-4-8-28(7-3-1-2-6-24-19(22)23)9-12-14(30)15(31)18(32-12)29-11-27-13-16(21)25-10-26-17(13)29/h10-12,14-15,18,30-31H,1-9,20H2,(H2,21,25,26)(H4,22,23,24)/t12-,14-,15-,18-/m1/s1
InChIKey	InChI	1.03	DDMCCWMSVOANNB-SCFUHWHPSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCN(CCCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
SMILES	CACTVS	3.385	NCCCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\NCCCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC(=N)N)CCCN)O)O)N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5613822
PubChem	145994367