2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

C19H19ClN5O4- — CID 7585856

About 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 7585856) has the molecular formula C19H19ClN5O4- and a molecular weight of 416.85 g/mol. Its IUPAC name is 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 7585856
• Molecular Formula: C19H19ClN5O4-
• Molecular Weight: 416.85 g/mol
• Exact Mass: 416.11
• IUPAC Name: 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: Cc1c(Cl)cccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CC(=O)[O-])c(=O)n1C
• InChI: InChI=1S/C19H20ClN5O4/c1-10-7-23(13-6-4-5-12(20)11(13)2)18-21-16-15(24(18)8-10)17(28)25(9-14(26)27)19(29)22(16)3/h4-6,10H,7-9H2,1-3H3,(H,26,27)/p-1/t10-/m1/s1
• InChIKey: IWJQHPBJFPLNBK-SNVBAGLBSA-M
• XLogP: 0.40
• TPSA: 105.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.85
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The IUPAC name of 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 7585856) is 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

What is the SMILES notation for 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The canonical SMILES for 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is Cc1c(Cl)cccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CC(=O)[O-])c(=O)n1C.

What is the InChIKey of 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The InChIKey is IWJQHPBJFPLNBK-SNVBAGLBSA-M. The full InChI is InChI=1S/C19H20ClN5O4/c1-10-7-23(13-6-4-5-12(20)11(13)2)18-21-16-15(24(18)8-10)17(28)25(9-14(26)27)19(29)22(16)3/h4-6,10H,7-9H2,1-3H3,(H,26,27)/p-1/t10-/m1/s1.

What are the key properties of 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 416.85 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 7585856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).