8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C24H27N5O4 — CID 40929454

IUPAC8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1cccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C24H27N5O4/c1-16-8-7-11-19(12-16)33-15-18(30)14-29-20-21(28(3)24(32)26-22(20)31)25-23(29)27(2)13-17-9-5-4-6-10-17/h4-12,18,30H,13-15H2,1-3H3,(H,26,31,32)/t18-/m0/s1
InChIKeyCJZPAUFXEUMAKP-SFHVURJKSA-N
MW449.51 g/mol
LogP1.81
Rot. Bonds8

About 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 40929454) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID40929454
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1cccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C24H27N5O4/c1-16-8-7-11-19(12-16)33-15-18(30)14-29-20-21(28(3)24(32)26-22(20)31)25-23(29)27(2)13-17-9-5-4-6-10-17/h4-12,18,30H,13-15H2,1-3H3,(H,26,31,32)/t18-/m0/s1
InChIKeyCJZPAUFXEUMAKP-SFHVURJKSA-N
XLogP1.81
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 28989936
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692599
8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 136800879

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 40929454) is 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1cccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is CJZPAUFXEUMAKP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-16-8-7-11-19(12-16)33-15-18(30)14-29-20-21(28(3)24(32)26-22(20)31)25-23(29)27(2)13-17-9-5-4-6-10-17/h4-12,18,30H,13-15H2,1-3H3,(H,26,31,32)/t18-/m0/s1.
What are the key properties of 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 449.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 40929454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).