ISDA: 9QF7

A1IZI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZI

IUPAC Name: (phenylmethyl) (2S)-5-[[N-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-N-methyl-carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C33H40N8O5/c34-32(36-17-7-13-26-15-16-29(46-26)41-23-39-28-19-35-22-38-30(28)41)37-18-8-14-27(31(42)44-20-24-9-3-1-4-10-24)40-33(43)45-21-25-11-5-2-6-12-25/h1-6,9-12,19,22-23,26-27,29H,7-8,13-18,20-21H2,(H,40,43)(H3,34,36,37)/t26-,27+,29-/m1/s1

InChI Key: YSBOTGQGWQFQIF-IUAQSZDVSA-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-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-~{N}-methyl-carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H43N9O7/c1-42(17-9-15-25-27(44)28(45)31(50-25)43-21-40-26-29(35)38-20-39-30(26)43)33(36)37-16-8-14-24(32(46)48-18-22-10-4-2-5-11-22)41-34(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,(H2,36,37)(H,41,47)(H2,35,38,39)/t24-,25+,27+,28+,31+/m0/s1
InChIKey	InChI	1.06	WECWTWHQPVNAAT-CYZHESPZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=N)NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5
SMILES	CACTVS	3.385	CN(CCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=N)NCCC[CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/NCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc2ccccc2)\N(C)CCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(CCCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(=N)NCCCC(C(=O)OCc4ccccc4)NC(=O)OCc5ccccc5

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