[(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
C99H117Cl6N22O29P3 — CID 158493861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(Cl)cc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(NCc3ccccc3)cc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCP(=O)(O)O)O[C@H]2n1cnc2c(NCc3ccccc3)nc(Cl)nc21.CCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H33ClN5O7P.C21H25ClN5O7P.C21H23ClN4O4.C18H21ClN5O7P.C14H15Cl2N3O4/c1-5-34-39(32,35-6-2)15-33-13-17-19-20(38-25(3,4)37-19)23(36-17)31-14-28-18-21(29-24(26)30-22(18)31)27-12-16-10-8-7-9-11-16;1-21(2)33-15-13(9-31-11-35(28,29)30)32-19(16(15)34-21)27-10-24-14-17(25-20(22)26-18(14)27)23-8-12-6-4-3-5-7-12;1-21(2)29-17-14(10-27)28-20(18(17)30-21)26-11-24-16-13(8-15(22)25-19(16)26)23-9-12-6-4-3-5-7-12;19-18-22-15(20-6-10-4-2-1-3-5-10)12-16(23-18)24(8-21-12)17-14(26)13(25)11(31-17)7-30-9-32(27,28)29;1-14(2)22-10-7(4-20)21-13(11(10)23-14)19-5-17-9-6(15)3-8(16)18-12(9)19/h7-11,14,17,19-20,23H,5-6,12-13,15H2,1-4H3,(H,27,29,30);3-7,10,13,15-16,19H,8-9,11H2,1-2H3,(H,23,25,26)(H2,28,29,30);3-8,11,14,17-18,20,27H,9-10H2,1-2H3,(H,23,25);1-5,8,11,13-14,17,25-26H,6-7,9H2,(H,20,22,23)(H2,27,28,29);3,5,7,10-11,13,20H,4H2,1-2H3/t17-,19-,20-,23-;13-,15-,16-,19-;14-,17-,18-,20-;11-,13-,14-,17-;7-,10-,11-,13-/m11111/s1
InChIKeyHJANPPBWHIRLEC-QDHZYDAVSA-N
MW2384.79 g/mol
LogP13.53
Rot. Bonds35
About [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
[(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 158493861) has the molecular formula C99H117Cl6N22O29P3 and a molecular weight of 2384.79 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
Molecular Properties
| Compound Name | [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid |
|---|---|
| PubChem CID | 158493861 |
| Molecular Formula | C99H117Cl6N22O29P3 |
| Molecular Weight | 2384.79 g/mol |
| Exact Mass | 2380.57 |
| IUPAC Name | [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid |
| SMILES | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(Cl)cc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(NCc3ccccc3)cc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCP(=O)(O)O)O[C@H]2n1cnc2c(NCc3ccccc3)nc(Cl)nc21.CCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
| InChI | InChI=1S/C25H33ClN5O7P.C21H25ClN5O7P.C21H23ClN4O4.C18H21ClN5O7P.C14H15Cl2N3O4/c1-5-34-39(32,35-6-2)15-33-13-17-19-20(38-25(3,4)37-19)23(36-17)31-14-28-18-21(29-24(26)30-22(18)31)27-12-16-10-8-7-9-11-16;1-21(2)33-15-13(9-31-11-35(28,29)30)32-19(16(15)34-21)27-10-24-14-17(25-20(22)26-18(14)27)23-8-12-6-4-3-5-7-12;1-21(2)29-17-14(10-27)28-20(18(17)30-21)26-11-24-16-13(8-15(22)25-19(16)26)23-9-12-6-4-3-5-7-12;19-18-22-15(20-6-10-4-2-1-3-5-10)12-16(23-18)24(8-21-12)17-14(26)13(25)11(31-17)7-30-9-32(27,28)29;1-14(2)22-10-7(4-20)21-13(11(10)23-14)19-5-17-9-6(15)3-8(16)18-12(9)19/h7-11,14,17,19-20,23H,5-6,12-13,15H2,1-4H3,(H,27,29,30);3-7,10,13,15-16,19H,8-9,11H2,1-2H3,(H,23,25,26)(H2,28,29,30);3-8,11,14,17-18,20,27H,9-10H2,1-2H3,(H,23,25);1-5,8,11,13-14,17,25-26H,6-7,9H2,(H,20,22,23)(H2,27,28,29);3,5,7,10-11,13,20H,4H2,1-2H3/t17-,19-,20-,23-;13-,15-,16-,19-;14-,17-,18-,20-;11-,13-,14-,17-;7-,10-,11-,13-/m11111/s1 |
| InChIKey | HJANPPBWHIRLEC-QDHZYDAVSA-N |
| XLogP | 13.53 |
| TPSA | 619.53 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 159 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2384.79 |
| LogP ≤ 5 | 13.53 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 47 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 158493861) is [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(Cl)cc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(NCc3ccccc3)cc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCP(=O)(O)O)O[C@H]2n1cnc2c(NCc3ccccc3)nc(Cl)nc21.CCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is HJANPPBWHIRLEC-QDHZYDAVSA-N. The full InChI is InChI=1S/C25H33ClN5O7P.C21H25ClN5O7P.C21H23ClN4O4.C18H21ClN5O7P.C14H15Cl2N3O4/c1-5-34-39(32,35-6-2)15-33-13-17-19-20(38-25(3,4)37-19)23(36-17)31-14-28-18-21(29-24(26)30-22(18)31)27-12-16-10-8-7-9-11-16;1-21(2)33-15-13(9-31-11-35(28,29)30)32-19(16(15)34-21)27-10-24-14-17(25-20(22)26-18(14)27)23-8-12-6-4-3-5-7-12;1-21(2)29-17-14(10-27)28-20(18(17)30-21)26-11-24-16-13(8-15(22)25-19(16)26)23-9-12-6-4-3-5-7-12;19-18-22-15(20-6-10-4-2-1-3-5-10)12-16(23-18)24(8-21-12)17-14(26)13(25)11(31-17)7-30-9-32(27,28)29;1-14(2)22-10-7(4-20)21-13(11(10)23-14)19-5-17-9-6(15)3-8(16)18-12(9)19/h7-11,14,17,19-20,23H,5-6,12-13,15H2,1-4H3,(H,27,29,30);3-7,10,13,15-16,19H,8-9,11H2,1-2H3,(H,23,25,26)(H2,28,29,30);3-8,11,14,17-18,20,27H,9-10H2,1-2H3,(H,23,25);1-5,8,11,13-14,17,25-26H,6-7,9H2,(H,20,22,23)(H2,27,28,29);3,5,7,10-11,13,20H,4H2,1-2H3/t17-,19-,20-,23-;13-,15-,16-,19-;14-,17-,18-,20-;11-,13-,14-,17-;7-,10-,11-,13-/m11111/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 2384.79 g/mol, XLogP of 13.53, 35 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[7-(benzylamino)-5-chloroimidazo[4,5-b]pyridin-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethylphosphonic acid;[(3aR,4R,6R,6aR)-4-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzyl-2-chloropurin-6-amine;[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 158493861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158493861 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.