[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

C72H81ClN20O18 — CID 159780449

About [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 159780449) has the molecular formula C72H81ClN20O18 and a molecular weight of 1550.01 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 159780449
• Molecular Formula: C72H81ClN20O18
• Molecular Weight: 1550.01 g/mol
• Exact Mass: 1548.57
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@]2(C)OC(c3ccc(Cl)cc3)O[C@H]12.CCC1O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@]2(C)O1.COc1ccc(C2O[C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(N)ncnc54)[C@]3(C)O2)cc1.Cc1ccc(C2O[C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(N)ncnc54)[C@]3(C)O2)cc1
• InChI: InChI=1S/C20H20ClN5O5.C19H21N5O5.C19H21N5O4.C14H19N5O4/c1-10(27)28-7-13-15-20(2,31-18(30-15)11-3-5-12(21)6-4-11)19(29-13)26-9-25-14-16(22)23-8-24-17(14)26;1-19-14(28-17(29-19)10-3-5-11(26-2)6-4-10)12(7-25)27-18(19)24-9-23-13-15(20)21-8-22-16(13)24;1-10-3-5-11(6-4-10)17-27-14-12(7-25)26-18(19(14,2)28-17)24-9-23-13-15(20)21-8-22-16(13)24;1-3-8-22-10-7(4-20)21-13(14(10,2)23-8)19-6-18-9-11(15)16-5-17-12(9)19/h3-6,8-9,13,15,18-19H,7H2,1-2H3,(H2,22,23,24);3-6,8-9,12,14,17-18,25H,7H2,1-2H3,(H2,20,21,22);3-6,8-9,12,14,17-18,25H,7H2,1-2H3,(H2,20,21,22);5-8,10,13,20H,3-4H2,1-2H3,(H2,15,16,17)/t13-,15-,18?,19-,20-;2*12-,14-,17?,18-,19-;7-,8?,10-,13-,14-/m1111/s1
• InChIKey: NHHGKGINLJIQCU-LWCUHDPNSA-N
• XLogP: 5.26
• TPSA: 485.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.01
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (CID 159780449) is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@]2(C)OC(c3ccc(Cl)cc3)O[C@H]12.CCC1O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@]2(C)O1.COc1ccc(C2O[C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(N)ncnc54)[C@]3(C)O2)cc1.Cc1ccc(C2O[C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(N)ncnc54)[C@]3(C)O2)cc1.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is NHHGKGINLJIQCU-LWCUHDPNSA-N. The full InChI is InChI=1S/C20H20ClN5O5.C19H21N5O5.C19H21N5O4.C14H19N5O4/c1-10(27)28-7-13-15-20(2,31-18(30-15)11-3-5-12(21)6-4-11)19(29-13)26-9-25-14-16(22)23-8-24-17(14)26;1-19-14(28-17(29-19)10-3-5-11(26-2)6-4-10)12(7-25)27-18(19)24-9-23-13-15(20)21-8-22-16(13)24;1-10-3-5-11(6-4-10)17-27-14-12(7-25)26-18(19(14,2)28-17)24-9-23-13-15(20)21-8-22-16(13)24;1-3-8-22-10-7(4-20)21-13(14(10,2)23-8)19-6-18-9-11(15)16-5-17-12(9)19/h3-6,8-9,13,15,18-19H,7H2,1-2H3,(H2,22,23,24);3-6,8-9,12,14,17-18,25H,7H2,1-2H3,(H2,20,21,22);3-6,8-9,12,14,17-18,25H,7H2,1-2H3,(H2,20,21,22);5-8,10,13,20H,3-4H2,1-2H3,(H2,15,16,17)/t13-,15-,18?,19-,20-;2*12-,14-,17?,18-,19-;7-,8?,10-,13-,14-/m1111/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 1550.01 g/mol, XLogP of 5.26, 14 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 159780449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).