(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C28H27N5O3 — CID 41000328

About (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41000328) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41000328
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1
• InChI: InChI=1S/C28H27N5O3/c1-18-15-31(21-11-7-12-22(14-21)36-3)27-29-25-24(32(27)16-18)26(34)33(28(35)30(25)2)17-20-10-6-9-19-8-4-5-13-23(19)20/h4-14,18H,15-17H2,1-3H3/t18-/m1/s1
• InChIKey: BEGXMAYOWBZMMK-GOSISDBHSA-N
• XLogP: 3.89
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41000328) is (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1.

What is the InChIKey of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is BEGXMAYOWBZMMK-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-18-15-31(21-11-7-12-22(14-21)36-3)27-29-25-24(32(27)16-18)26(34)33(28(35)30(25)2)17-20-10-6-9-19-8-4-5-13-23(19)20/h4-14,18H,15-17H2,1-3H3/t18-/m1/s1.

What are the key properties of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 481.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).