[(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid

C65H87Cl3F3N19O17 — CID 158262244

About [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid

[(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid (PubChem CID 158262244) has the molecular formula C65H87Cl3F3N19O17 and a molecular weight of 1569.88 g/mol. Its IUPAC name is [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid
• PubChem CID: 158262244
• Molecular Formula: C65H87Cl3F3N19O17
• Molecular Weight: 1569.88 g/mol
• Exact Mass: 1567.55
• IUPAC Name: [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)OC2C(n3cnc4c(NC5CCCC5)ncnc43)O[C@H](CO)[C@H]2O1.CC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)C2OC(C)(C)O[C@@H]21.ClCCl.O=C(O)C(F)(F)F.OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.OC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H27N5O3.C18H25N5O4.C15H21N5O4.C10H11ClN4O4.C2HF3O2.CH2Cl2/c1-4-12-14-15(27-19(2,3)26-14)18(25-12)24-10-22-13-16(20-9-21-17(13)24)23-11-7-5-6-8-11;1-18(2)26-13-11(7-24)25-17(14(13)27-18)23-9-21-12-15(19-8-20-16(12)23)22-10-5-3-4-6-10;21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-2(4,5)1(6)7;2-1-3/h9-12,14-15,18H,4-8H2,1-3H3,(H,20,21,23);8-11,13-14,17,24H,3-7H2,1-2H3,(H,19,20,22);6-9,11-12,15,21-23H,1-5H2,(H,16,17,19);2-4,6-7,10,16-18H,1H2;(H,6,7);1H2/t12-,14-,15?,18?;11-,13-,14?,17?;9-,11-,12-,15?;4-,6-,7-,10?;;/m1111../s1
• InChIKey: HCRXAMZRYNKDCM-FGEJCYPMSA-N
• XLogP: 5.54
• TPSA: 463.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid?

The IUPAC name of [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid (CID 158262244) is [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid is CC1(C)OC2C(n3cnc4c(NC5CCCC5)ncnc43)O[C@H](CO)[C@H]2O1.CC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)C2OC(C)(C)O[C@@H]21.ClCCl.O=C(O)C(F)(F)F.OC[C@H]1OC(n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.OC[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid?

The InChIKey is HCRXAMZRYNKDCM-FGEJCYPMSA-N. The full InChI is InChI=1S/C19H27N5O3.C18H25N5O4.C15H21N5O4.C10H11ClN4O4.C2HF3O2.CH2Cl2/c1-4-12-14-15(27-19(2,3)26-14)18(25-12)24-10-22-13-16(20-9-21-17(13)24)23-11-7-5-6-8-11;1-18(2)26-13-11(7-24)25-17(14(13)27-18)23-9-21-12-15(19-8-20-16(12)23)22-10-5-3-4-6-10;21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-2(4,5)1(6)7;2-1-3/h9-12,14-15,18H,4-8H2,1-3H3,(H,20,21,23);8-11,13-14,17,24H,3-7H2,1-2H3,(H,19,20,22);6-9,11-12,15,21-23H,1-5H2,(H,16,17,19);2-4,6-7,10,16-18H,1H2;(H,6,7);1H2/t12-,14-,15?,18?;11-,13-,14?,17?;9-,11-,12-,15?;4-,6-,7-,10?;;/m1111../s1.

What are the key properties of [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid?

[(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid has a molecular weight of 1569.88 g/mol, XLogP of 5.54, 14 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,6aR)-4-[6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[(6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine;(3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;dichloromethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158262244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).