C144H173Cl7F3N24O42P3S — CID 159544997
9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpurin-6-amine;[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4R,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;cyclopentanamine;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate;2,6-dichloro-7H-purine;diethoxyphosphorylmethyl trifluoromethanesulfonate;2,2-dimethoxypropane;[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 159544997) has the molecular formula C144H173Cl7F3N24O42P3S and a molecular weight of 3342.25 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpurin-6-amine;[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4R,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;cyclopentanamine;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate;2,6-dichloro-7H-purine;diethoxyphosphorylmethyl trifluoromethanesulfonate;2,2-dimethoxypropane;[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.
| Compound Name | 9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpurin-6-amine;[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4R,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;cyclopentanamine;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate;2,6-dichloro-7H-purine;diethoxyphosphorylmethyl trifluoromethanesulfonate;2,2-dimethoxypropane;[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate |
|---|---|
| PubChem CID | 159544997 |
| Molecular Formula | C144H173Cl7F3N24O42P3S |
| Molecular Weight | 3342.25 g/mol |
| Exact Mass | 3336.88 |
| IUPAC Name | 9-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpurin-6-amine;[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4R,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;cyclopentanamine;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate;2,6-dichloro-7H-purine;diethoxyphosphorylmethyl trifluoromethanesulfonate;2,2-dimethoxypropane;[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate |
| SMILES | CCOP(=O)(COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@]2(C)OC(C)(C)O[C@H]12)OCC.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.COC(C)(C)OC.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21.C[C@@]1(O)[C@H](O)[C@@H](COCP(=O)(O)O)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21.C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21.C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.Clc1nc(Cl)c2[nH]cnc2n1.NC1CCCC1 |
| InChI | InChI=1S/C34H28O9.C32H24Cl2N4O7.C24H37ClN5O7P.C17H25ClN5O7P.C16H22ClN5O4.C6H12F3O6PS.C5H2Cl2N4.C5H11N.C5H12O2/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25;1-32(45-29(41)21-15-9-4-10-16-21)24(44-28(40)20-13-7-3-8-14-20)22(17-42-27(39)19-11-5-2-6-12-19)43-30(32)38-18-35-23-25(33)36-31(34)37-26(23)38;1-6-33-38(31,34-7-2)14-32-12-16-18-24(5,37-23(3,4)36-18)21(35-16)30-13-26-17-19(27-15-10-8-9-11-15)28-22(25)29-20(17)30;1-17(25)12(24)10(6-29-8-31(26,27)28)30-15(17)23-7-19-11-13(20-9-4-2-3-5-9)21-16(18)22-14(11)23;1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;6-3-2-4(9-1-8-2)11-5(7)10-3;6-5-3-1-2-4-5;1-5(2,6-3)7-4/h2-21,27-28,33H,22H2,1H3;2-16,18,22,24,30H,17H2,1H3;13,15-16,18,21H,6-12,14H2,1-5H3,(H,27,28,29);7,9-10,12,15,24-25H,2-6,8H2,1H3,(H,20,21,22)(H2,26,27,28);7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21);3-5H2,1-2H3;1H,(H,8,9,10,11);5H,1-4,6H2;1-4H3/t27-,28-,33+,34-;22-,24-,30-,32-;16-,18-,21-,24-;10-,12-,15-,17-;9-,11-,14-,16-;;;;/m11111..../s1 |
| InChIKey | MEROOWTXJGAACC-XYWCXPIDSA-N |
| XLogP | 23.35 |
| TPSA | 849.71 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 63 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3342.25 |
| LogP ≤ 5 | 23.35 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 63 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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