1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)

C126H188N32O24 — CID 159067192

About 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)

1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) (PubChem CID 159067192) has the molecular formula C126H188N32O24 and a molecular weight of 2535.09 g/mol. Its IUPAC name is 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione).

Molecular Properties

• Compound Name: 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)
• PubChem CID: 159067192
• Molecular Formula: C126H188N32O24
• Molecular Weight: 2535.09 g/mol
• Exact Mass: 2533.45
• IUPAC Name: 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)
• SMILES: C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C3(O)CC3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCC1CCC(C)(O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCC1CCC(C)(O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@@H]1CCCC(C)(O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@H]1CCCC(C)(O)C1)c(=O)n2C
• InChI: InChI=1S/C17H24N4O3.2C17H26N4O3.2C16H24N4O3.2C15H22N4O3.C13H20N4O3/c1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)9-11-3-5-12(6-4-11)17(24)7-8-17;2*1-17(2,24)12-7-5-11(6-8-12)9-21-15(22)13-14(18-10-19(13)3)20(4)16(21)23;2*1-16(23)7-4-11(5-8-16)6-9-20-14(21)12-13(17-10-18(12)2)19(3)15(20)22;2*1-15(22)6-4-5-10(7-15)8-19-13(20)11-12(16-9-17(11)2)18(3)14(19)21;1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h10-12,24H,3-9H2,1-2H3;2*10-12,24H,5-9H2,1-4H3;2*10-11,23H,4-9H2,1-3H3;2*9-10,22H,4-8H2,1-3H3;8-9,18H,4-7H2,1-3H3/t;;;;;2*10-,15?;9-/m.....100/s1
• InChIKey: JZEYNQFKPOJMLO-SCESHRCNSA-N
• XLogP: 5.05
• TPSA: 656.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 56
• Rotatable Bonds: 24
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.09
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

The IUPAC name of 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) (CID 159067192) is 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione).

What is the SMILES notation for 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

The canonical SMILES for 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) is C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C3(O)CC3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCC1CCC(C)(O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCC1CCC(C)(O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@@H]1CCCC(C)(O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@H]1CCCC(C)(O)C1)c(=O)n2C.

What is the InChIKey of 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

The InChIKey is JZEYNQFKPOJMLO-SCESHRCNSA-N. The full InChI is InChI=1S/C17H24N4O3.2C17H26N4O3.2C16H24N4O3.2C15H22N4O3.C13H20N4O3/c1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)9-11-3-5-12(6-4-11)17(24)7-8-17;2*1-17(2,24)12-7-5-11(6-8-12)9-21-15(22)13-14(18-10-19(13)3)20(4)16(21)23;2*1-16(23)7-4-11(5-8-16)6-9-20-14(21)12-13(17-10-18(12)2)19(3)15(20)22;2*1-15(22)6-4-5-10(7-15)8-19-13(20)11-12(16-9-17(11)2)18(3)14(19)21;1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h10-12,24H,3-9H2,1-2H3;2*10-12,24H,5-9H2,1-4H3;2*10-11,23H,4-9H2,1-3H3;2*9-10,22H,4-8H2,1-3H3;8-9,18H,4-7H2,1-3H3/t;;;;;2*10-,15?;9-/m.....100/s1.

What are the key properties of 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) has a molecular weight of 2535.09 g/mol, XLogP of 5.05, 24 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione;bis(1-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione);1-[[(1R)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S)-3-hydroxy-3-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) is sourced from PubChem (CID 159067192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).