ISDA: 9VZP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E1S

IUPAC Name: [[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (~{Z})-octadec-9-enoate

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: C28 H46 N5 O8 P

Molecular weight: 611.667

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 4

Rotatable Bonds: 25

Heavy Atoms: 42

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (~{Z})-octadec-9-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H46N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h9-10,19-21,24-25,28,35-36H,2-8,11-18H2,1H3,(H,37,38)(H2,29,30,31)/b10-9-/t21-,24-,25+,28-/m1/s1
InChIKey	InChI	1.06	SISYZZMDLVZJFY-ZSKFQJRLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC\C=C/CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
SMILES	CACTVS	3.385	CCCCCCCCC=CCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O