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

C20H25N5O4 — CID 7011063

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

(7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7011063) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 7011063
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(OC)c2)n(C)c1=O
• InChI: InChI=1S/C20H25N5O4/c1-13-11-24(14-6-5-7-15(10-14)29-4)19-21-17-16(25(19)12-13)18(26)23(8-9-28-3)20(27)22(17)2/h5-7,10,13H,8-9,11-12H2,1-4H3/t13-/m0/s1
• InChIKey: LWDRUZZIQHYNCN-ZDUSSCGKSA-N
• XLogP: 1.34
• TPSA: 83.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7011063) is (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(OC)c2)n(C)c1=O.

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

The InChIKey is LWDRUZZIQHYNCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-13-11-24(14-6-5-7-15(10-14)29-4)19-21-17-16(25(19)12-13)18(26)23(8-9-28-3)20(27)22(17)2/h5-7,10,13H,8-9,11-12H2,1-4H3/t13-/m0/s1.

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

(7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7011063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).