Structural Complex
Chemical ID: UZ6
IUPAC Name: 1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(#Cc1nc2cncnc2n1[C@H]1CCCO1)CNC[C@@H]1CC[C@H](n2cnc3cncnc32)O1
InChI: InChI=1S/C22H23N9O2/c1(3-18-29-17-11-25-13-27-22(17)31(18)20-4-2-8-32-20)7-23-9-15-5-6-19(33-15)30-14-28-16-10-24-12-26-21(16)30/h10-15,19-20,23H,2,4-9H2/t15-,19+,20+/m0/s1
InChI Key: AQDJRWGHEKTEKO-CWFSZBLJSA-N
Physiochemical Descriptor:
Formula: C29 H40 N14 O7
Molecular weight: 696.717
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 9
Rotatable Bonds: 19
Heavy Atoms: 50
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H40N14O7/c1-2-33-29(48)34-9-14-19(44)22(47)28(49-14)43-16(40-18-24(32)36-12-38-26(18)43)5-3-7-41(8-4-6-30)10-15-20(45)21(46)27(50-15)42-13-39-17-23(31)35-11-37-25(17)42/h11-15,19-22,27-28,44-47H,2,4,6-10,30H2,1H3,(H2,31,35,37)(H2,32,36,38)(H2,33,34,48)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1
InChIKey InChI 1.06 NLIDPGPXZZCUQI-VYHVXXRISA-N
SMILES_CANONICAL CACTVS 3.385 CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCN)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
SMILES CACTVS 3.385 CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCN)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(CCCN)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(CCCN)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
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