ISDA: 9I9U

A1I1H
CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I1H

IUPAC Name: (phenylmethyl) (2S)-5-[(Z)-[[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-(methylamino)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@@H](CCC/N=C\NCCC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)C(=O)OCc1ccccc1)OCc1ccccc1

InChI: InChI=1S/C33H39N7O5/c41-32(43-20-25-9-3-1-4-10-25)28(39-33(42)44-21-26-11-5-2-6-12-26)14-8-18-35-22-34-17-7-13-27-15-16-30(45-27)40-24-38-29-19-36-23-37-31(29)40/h1-6,9-12,19,22-24,27-28,30H,7-8,13-18,20-21H2,(H,34,35)(H,39,42)/t27-,28+,30-/m1/s1

InChI Key: WKVSTXJAUIUORQ-OYKXOOMRSA-N

Physiochemical Descriptor:

Formula: C34 H43 N9 O7

Molecular weight: 689.761

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 6

Rotatable Bonds: 19

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(phenylmethyl) (2~{S})-5-[(~{Z})-[[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-(methylamino)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H43N9O7/c1-36-33(38-17-9-15-25-27(44)28(45)31(50-25)43-21-41-26-29(35)39-20-40-30(26)43)37-16-8-14-24(32(46)48-18-22-10-4-2-5-11-22)42-34(47)49-19-23-12-6-3-7-13-23/h2-7,10-13,20-21,24-25,27-28,31,44-45H,8-9,14-19H2,1H3,(H,42,47)(H2,35,39,40)(H2,36,37,38)/t24-,25+,27+,28+,31+/m0/s1
InChIKey	InChI	1.06	TWEZBUNLIURFOM-CYZHESPZSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5
SMILES	CACTVS	3.385	CNC(NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=NCCC[CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN/C(=N/CCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc2ccccc2)/NCCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
SMILES	OpenEye OEToolkits	2.0.7	CNC(=NCCCC(C(=O)OCc1ccccc1)NC(=O)OCc2ccccc2)NCCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

Feedback Form