(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C15H13ClN4O4 — CID 839585

IUPAC(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc(Cl)cc2)O1
InChIInChI=1S/C15H13ClN4O4/c1-19-12-11(13(21)18-14(19)22)20-6-10(24-15(20)17-12)7-23-9-4-2-8(16)3-5-9/h2-5,10H,6-7H2,1H3,(H,18,21,22)/t10-/m0/s1
InChIKeyYUKBQZBKWAMWGK-JTQLQIEISA-N
MW348.75 g/mol
LogP0.92
Rot. Bonds3

About (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 839585) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID839585
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc(Cl)cc2)O1
InChIInChI=1S/C15H13ClN4O4/c1-19-12-11(13(21)18-14(19)22)20-6-10(24-15(20)17-12)7-23-9-4-2-8(16)3-5-9/h2-5,10H,6-7H2,1H3,(H,18,21,22)/t10-/m0/s1
InChIKeyYUKBQZBKWAMWGK-JTQLQIEISA-N
XLogP0.92
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione with MolForge

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Related Compounds

(7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 40500194
(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1402504
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1401146
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 943195
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 4106507
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,3-oxazolidin-2-one
CID 629049
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 839585) is (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is Cn1c(=O)[nH]c(=O)c2c1nc1n2C[C@@H](COc2ccc(Cl)cc2)O1.
What is the InChIKey of (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is YUKBQZBKWAMWGK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13ClN4O4/c1-19-12-11(13(21)18-14(19)22)20-6-10(24-15(20)17-12)7-23-9-4-2-8(16)3-5-9/h2-5,10H,6-7H2,1H3,(H,18,21,22)/t10-/m0/s1.
What are the key properties of (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 348.75 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 839585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).