1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione

C24H26F3N5O6 — CID 129113096

About 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione

1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione (PubChem CID 129113096) has the molecular formula C24H26F3N5O6 and a molecular weight of 537.50 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
• PubChem CID: 129113096
• Molecular Formula: C24H26F3N5O6
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
• SMILES: COc1ccc(Cn2c(OC3=CC=CC(OC(F)(F)F)C3C)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1
• InChI: InChI=1S/C24H26F3N5O6/c1-14-16(6-4-7-17(14)38-24(25,26)27)37-22-29-20-19(21(34)31(10-5-11-33)23(35)30(20)2)32(22)13-15-8-9-18(36-3)28-12-15/h4,6-9,12,14,17,33H,5,10-11,13H2,1-3H3
• InChIKey: KEPRETFGNVXMBR-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 122.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione?

The IUPAC name of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione (CID 129113096) is 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione.

What is the SMILES notation for 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione?

The canonical SMILES for 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione is COc1ccc(Cn2c(OC3=CC=CC(OC(F)(F)F)C3C)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.

What is the InChIKey of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione?

The InChIKey is KEPRETFGNVXMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O6/c1-14-16(6-4-7-17(14)38-24(25,26)27)37-22-29-20-19(21(34)31(10-5-11-33)23(35)30(20)2)32(22)13-15-8-9-18(36-3)28-12-15/h4,6-9,12,14,17,33H,5,10-11,13H2,1-3H3.

What are the key properties of 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione?

1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione has a molecular weight of 537.50 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[6-methyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione is sourced from PubChem (CID 129113096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).