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

C19H22BrN5O3 — CID 41183608

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

(7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41183608) has the molecular formula C19H22BrN5O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41183608
• Molecular Formula: C19H22BrN5O3
• Molecular Weight: 448.32 g/mol
• Exact Mass: 447.09
• IUPAC Name: (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2C1
• InChI: InChI=1S/C19H22BrN5O3/c1-12-10-24(14-6-4-13(20)5-7-14)18-21-16-15(25(18)11-12)17(27)23(8-3-9-26)19(28)22(16)2/h4-7,12,26H,3,8-11H2,1-2H3/t12-/m0/s1
• InChIKey: ODTMKIXOYXVXHW-LBPRGKRZSA-N
• XLogP: 1.83
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.32
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41183608) is (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2C1.

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

The InChIKey is ODTMKIXOYXVXHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-12-10-24(14-6-4-13(20)5-7-14)18-21-16-15(25(18)11-12)17(27)23(8-3-9-26)19(28)22(16)2/h4-7,12,26H,3,8-11H2,1-2H3/t12-/m0/s1.

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

(7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 448.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41183608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).