7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione

C19H26N4O4 — CID 130445352

About 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione

7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione (PubChem CID 130445352) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione.

Molecular Properties

• Compound Name: 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
• PubChem CID: 130445352
• Molecular Formula: C19H26N4O4
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.20
• IUPAC Name: 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
• SMILES: CC(C)Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CC1=CC=CCC1
• InChI: InChI=1S/C19H26N4O4/c1-13(2)27-18-20-16-15(23(18)12-14-8-5-4-6-9-14)17(25)22(10-7-11-24)19(26)21(16)3/h4-5,8,13,24H,6-7,9-12H2,1-3H3
• InChIKey: QSJIIDYJHYTGBK-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione?

The IUPAC name of 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione (CID 130445352) is 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione.

What is the SMILES notation for 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione?

The canonical SMILES for 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione is CC(C)Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1CC1=CC=CCC1.

What is the InChIKey of 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione?

The InChIKey is QSJIIDYJHYTGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(2)27-18-20-16-15(23(18)12-14-8-5-4-6-9-14)17(25)22(10-7-11-24)19(26)21(16)3/h4-5,8,13,24H,6-7,9-12H2,1-3H3.

What are the key properties of 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione?

7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione has a molecular weight of 374.44 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclohexa-1,3-dien-1-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione is sourced from PubChem (CID 130445352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).