ISDA: 6S74

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KY8

IUPAC Name: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc(NCCCNC[C@@H]2CC[C@H](n3cnc4cncnc43)O2)nc1

InChI: InChI=1S/C17H22N8O/c1(6-20-17-21-7-2-8-22-17)5-18-9-13-3-4-15(26-13)25-12-24-14-10-19-11-23-16(14)25/h2,7-8,10-13,15,18H,1,3-6,9H2,(H,20,21,22)/t13-,15+/m0/s1

InChI Key: NXUPVJFMLYNROA-DZGCQCFKSA-N

Physiochemical Descriptor:

Formula: C20 H30 N10 O3

Molecular weight: 458.517

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 5

Rotatable Bonds: 15

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H30N10O3/c21-4-1-8-29(9-3-7-25-20-23-5-2-6-24-20)10-13-15(31)16(32)19(33-13)30-12-28-14-17(22)26-11-27-18(14)30/h2,5-6,11-13,15-16,19,31-32H,1,3-4,7-10,21H2,(H2,22,26,27)(H,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	WJNNCQSJBOESHI-NVQRDWNXSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCN(CCCNc1ncccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
SMILES	CACTVS	3.385	NCCCN(CCCNc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc(nc1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cnc(nc1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5612328
PubChem	145994368

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