Structural Complex
Chemical ID: A1JCH
IUPAC Name: [(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1nc(NC2CCCC2)c2cnn([C@H]3CC[C@@H](COCCOCc4nnn[nH]4)O3)c2n1
InChI: InChI=1S/C19H27N9O3/c1-2-4-13(3-1)23-18-15-9-22-28(19(15)21-12-20-18)17-6-5-14(31-17)10-29-7-8-30-11-16-24-26-27-25-16/h9,12-14,17H,1-8,10-11H2,(H,20,21,23)(H,24,25,26,27)/t14-,17+/m0/s1
InChI Key: ZRRIRUCFRINTBY-WMLDXEAASA-N
Physiochemical Descriptor:
Formula: C20 H29 Cl N9 O9 P
Molecular weight: 605.926
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 7
Rotatable Bonds: 17
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14-,15-,18-,20+/m1/s1
InChIKey InChI 1.06 WQAMOSWUARUEOH-GGBXQBQZSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@](COCc1[nH]nnn1)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O
SMILES CACTVS 3.385 OC[C](COCc1[nH]nnn1)(OC[CH]2O[CH]([CH](O)[CH]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@](CO)(COCc4[nH]nnn4)P(=O)(O)O)O)O)Cl)NC5CCCC5
SMILES OpenEye OEToolkits 2.0.7 c1c2c(nc(nc2n(n1)C3C(C(C(O3)COC(CO)(COCc4[nH]nnn4)P(=O)(O)O)O)O)Cl)NC5CCCC5
Chemical Database Mapping
Database Reference ID
PubChem 156311996
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