Structural Complex
Chemical ID: A1IZ2
IUPAC Name: (phenylmethyl) (2S)-5-[[N-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]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: C33 H41 N9 O7
Molecular weight: 675.735
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 7
Rotatable Bonds: 18
Heavy Atoms: 49
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]carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H41N9O7/c34-28-25-29(39-19-38-28)42(20-40-25)30-27(44)26(43)24(49-30)14-8-16-37-32(35)36-15-7-13-23(31(45)47-17-21-9-3-1-4-10-21)41-33(46)48-18-22-11-5-2-6-12-22/h1-6,9-12,19-20,23-24,26-27,30,43-44H,7-8,13-18H2,(H,41,46)(H2,34,38,39)(H3,35,36,37)/t23-,24+,26+,27+,30+/m0/s1
InChIKey InChI 1.06 PJQUMOMSXLCGOK-CCJJPLMQSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCCNC(=N)NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CCCNC(=N)NCCC[CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 [H]/N=C(\NCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/NCCC[C@@H](C(=O)OCc4ccccc4)NC(=O)OCc5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)C(CCCNC(=N)NCCCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)NC(=O)OCc5ccccc5
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