A1JCG
Summary
| Name: | [(2~{R})-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-(2~{H}-1,2,3,4-tetrazol-5-yl)propan-2-yl]phosphonic acid |
| Formula: | C19 H27 Cl N9 O8 P |
| Formal charge: | 0 |
| Formula weight: | 575.9 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-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-(2~{H}-1,2,3,4-tetrazol-5-yl)propan-2-yl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H27ClN9O8P/c20-18-23-15(22-9-3-1-2-4-9)10-6-21-29(16(10)24-18)17-14(32)13(31)11(37-17)7-36-19(8-30,38(33,34)35)5-12-25-27-28-26-12/h6,9,11,13-14,17,30-32H,1-5,7-8H2,(H,22,23,24)(H2,33,34,35)(H,25,26,27,28)/t11-,13-,14-,17-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | PVVWULAPDGYSNQ-XTKAHFKISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@](Cc1n[nH]nn1)(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](Cc1n[nH]nn1)(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@@](Cc4n[nH]nn4)(CO)P(=O)(O)O)O)O)Cl)NC5CCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c2c(nc(nc2n(n1)C3C(C(C(O3)COC(Cc4n[nH]nn4)(CO)P(=O)(O)O)O)O)Cl)NC5CCCC5 |
