8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione

C16H17BrN4O4 — CID 7007941

IUPAC8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COCc1ccccc1
InChIInChI=1S/C16H17BrN4O4/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-11(22)9-25-8-10-5-3-2-4-6-10/h2-6,11,22H,7-9H2,1H3,(H,19,23,24)/t11-/m0/s1
InChIKeyBGKLKBKVZRCUJW-NSHDSACASA-N
MW409.24 g/mol
LogP0.76
Rot. Bonds6

About 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione

8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione (PubChem CID 7007941) has the molecular formula C16H17BrN4O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
PubChem CID7007941
Molecular FormulaC16H17BrN4O4
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Name8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COCc1ccccc1
InChIInChI=1S/C16H17BrN4O4/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-11(22)9-25-8-10-5-3-2-4-6-10/h2-6,11,22H,7-9H2,1H3,(H,19,23,24)/t11-/m0/s1
InChIKeyBGKLKBKVZRCUJW-NSHDSACASA-N
XLogP0.76
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione (CID 7007941) is 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COCc1ccccc1.
What is the InChIKey of 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is BGKLKBKVZRCUJW-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrN4O4/c1-20-13-12(14(23)19-16(20)24)21(15(17)18-13)7-11(22)9-25-8-10-5-3-2-4-6-10/h2-6,11,22H,7-9H2,1H3,(H,19,23,24)/t11-/m0/s1.
What are the key properties of 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 409.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 7007941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).