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

C20H22ClN5O3 — CID 40500114

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

(7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40500114) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40500114
• Molecular Formula: C20H22ClN5O3
• Molecular Weight: 415.88 g/mol
• Exact Mass: 415.14
• IUPAC Name: (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O
• InChI: InChI=1S/C20H22ClN5O3/c1-5-8-24-18(27)16-17(23(3)20(24)28)22-19-25(10-12(2)11-26(16)19)13-6-7-15(29-4)14(21)9-13/h5-7,9,12H,1,8,10-11H2,2-4H3/t12-/m0/s1
• InChIKey: RBOICCMOEPECRB-LBPRGKRZSA-N
• XLogP: 2.53
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.88
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40500114) is (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O.

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

The InChIKey is RBOICCMOEPECRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-5-8-24-18(27)16-17(23(3)20(24)28)22-19-25(10-12(2)11-26(16)19)13-6-7-15(29-4)14(21)9-13/h5-7,9,12H,1,8,10-11H2,2-4H3/t12-/m0/s1.

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

(7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 415.88 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40500114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).