Structural Complex
Chemical ID: A1EV8
IUPAC Name: ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 4-(1~{H}-indol-3-yl)butanethioate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCO[PH](=O)O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)NCCC(=O)NCCSC(=O)CCCc1c[nH]c2ccccc12
InChI: InChI=1S/C31H41N7O9P2S/c39-27(33-13-12-28(40)34-14-16-50-30(41)9-3-5-22-17-35-25-7-2-1-6-24(22)25)8-4-15-44-48(42)47-49(43)45-19-23-10-11-29(46-23)38-21-37-26-18-32-20-36-31(26)38/h1-2,6-7,17-18,20-21,23,29,35,48-49H,3-5,8-16,19H2,(H,33,39)(H,34,40)/t23-,29+/m0/s1
InChI Key: NXSLUMRIDVMCSG-MUAVYFROSA-N
Physiochemical Descriptor:
Formula: C33 H47 N8 O17 P3 S
Molecular weight: 952.756
Hydrogen Bond Acceptor: 23
Hydrogen Bond Donor: 10
Rotatable Bonds: 32
Heavy Atoms: 62
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 4-(1~{H}-indol-3-yl)butanethioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H47N8O17P3S/c1-33(2,28(45)31(46)36-11-10-23(42)35-12-13-62-24(43)9-5-6-19-14-37-21-8-4-3-7-20(19)21)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)41-18-40-25-29(34)38-17-39-30(25)41/h3-4,7-8,14,17-18,22,26-28,32,37,44-45H,5-6,9-13,15-16H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,38,39)(H2,47,48,49)/t22-,26-,27-,28-,32-/m1/s1
InChIKey InChI 1.06 FCGFQQWOZXZBGQ-PMKKPJPWSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5ccccc45
SMILES CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5ccccc45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5c4cccc5)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5c4cccc5)O
Feedback Form
Name
Email
Institute
Feedback