7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C125H182F2N32O27 — CID 158279302

About 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 158279302) has the molecular formula C125H182F2N32O27 and a molecular weight of 2603.02 g/mol. Its IUPAC name is 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 158279302
• Molecular Formula: C125H182F2N32O27
• Molecular Weight: 2603.02 g/mol
• Exact Mass: 2601.38
• IUPAC Name: 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
• SMILES: CCC1(O)CCCC(CCn2c(=O)c3c(ncn3C)n(C)c2=O)C1.COCC1(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CCC(C)(O)CC1.Cn1c(=O)n(CC2CCC(C)(O)CC2)c(=O)c2c1ncn2C(F)F.Cn1cnc2c1c(=O)n(CC1(C)CCC(C)(O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C)(O)CO1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C3(O)CC3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCCC(C)(O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCOCC1(O)CCC1)c(=O)n2C
• InChI: InChI=1S/C17H26N4O4.C17H24N4O3.C17H26N4O3.C16H24N4O3.C15H20F2N4O3.C15H22N4O3.2C14H20N4O4/c1-16(24)5-7-17(8-6-16,10-25-4)9-21-14(22)12-13(18-11-19(12)2)20(3)15(21)23;1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)9-11-3-5-12(6-4-11)17(24)7-8-17;1-4-17(24)8-5-6-12(10-17)7-9-21-15(22)13-14(18-11-19(13)2)20(3)16(21)23;1-15(5-7-16(2,23)8-6-15)9-20-13(21)11-12(17-10-18(11)3)19(4)14(20)22;1-15(24)5-3-9(4-6-15)7-20-12(22)10-11(19(2)14(20)23)18-8-21(10)13(16)17;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;1-14(21)5-4-9(22-7-14)6-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20;1-16-9-15-11-10(16)12(19)18(13(20)17(11)2)6-7-22-8-14(21)4-3-5-14/h11,24H,5-10H2,1-4H3;10-12,24H,3-9H2,1-2H3;11-12,24H,4-10H2,1-3H3;10,23H,5-9H2,1-4H3;8-9,13,24H,3-7H2,1-2H3;9-10,22H,4-8H2,1-3H3;8-9,21H,4-7H2,1-3H3;9,21H,3-8H2,1-2H3
• InChIKey: GJZZELYFEZVKDP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 684.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 59
• Rotatable Bonds: 25
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2603.02
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 158279302) is 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is CCC1(O)CCCC(CCn2c(=O)c3c(ncn3C)n(C)c2=O)C1.COCC1(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CCC(C)(O)CC1.Cn1c(=O)n(CC2CCC(C)(O)CC2)c(=O)c2c1ncn2C(F)F.Cn1cnc2c1c(=O)n(CC1(C)CCC(C)(O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C)(O)CO1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C3(O)CC3)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCCC(C)(O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCOCC1(O)CCC1)c(=O)n2C.

What is the InChIKey of 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?

The InChIKey is GJZZELYFEZVKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.C17H24N4O3.C17H26N4O3.C16H24N4O3.C15H20F2N4O3.C15H22N4O3.2C14H20N4O4/c1-16(24)5-7-17(8-6-16,10-25-4)9-21-14(22)12-13(18-11-19(12)2)20(3)15(21)23;1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)9-11-3-5-12(6-4-11)17(24)7-8-17;1-4-17(24)8-5-6-12(10-17)7-9-21-15(22)13-14(18-11-19(13)2)20(3)16(21)23;1-15(5-7-16(2,23)8-6-15)9-20-13(21)11-12(17-10-18(11)3)19(4)14(20)22;1-15(24)5-3-9(4-6-15)7-20-12(22)10-11(19(2)14(20)23)18-8-21(10)13(16)17;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;1-14(21)5-4-9(22-7-14)6-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20;1-16-9-15-11-10(16)12(19)18(13(20)17(11)2)6-7-22-8-14(21)4-3-5-14/h11,24H,5-10H2,1-4H3;10-12,24H,3-9H2,1-2H3;11-12,24H,4-10H2,1-3H3;10,23H,5-9H2,1-4H3;8-9,13,24H,3-7H2,1-2H3;9-10,22H,4-8H2,1-3H3;8-9,21H,4-7H2,1-3H3;9,21H,3-8H2,1-2H3.

What are the key properties of 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?

7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 2603.02 g/mol, XLogP of 3.41, 25 rotatable bonds, 8 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(difluoromethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methylpurine-2,6-dione;1-[2-(3-ethyl-3-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione;1-[2-[(1-hydroxycyclobutyl)methoxy]ethyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(1-hydroxycyclopropyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-hydroxy-1-(methoxymethyl)-4-methylcyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[(3-hydroxy-3-methylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;1-[(5-hydroxy-5-methyloxan-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 158279302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).