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

C17H18N4O4 — CID 40500194

IUPAC(7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(OC[C@@H]2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1C
InChIInChI=1S/C17H18N4O4/c1-9-4-5-11(6-10(9)2)24-8-12-7-21-13-14(18-17(21)25-12)20(3)16(23)19-15(13)22/h4-6,12H,7-8H2,1-3H3,(H,19,22,23)/t12-/m0/s1
InChIKeyVZWDMEJIGXEDPI-LBPRGKRZSA-N
MW342.36 g/mol
LogP0.88
Rot. Bonds3

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

(7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 40500194) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name(7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID40500194
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(OC[C@@H]2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1C
InChIInChI=1S/C17H18N4O4/c1-9-4-5-11(6-10(9)2)24-8-12-7-21-13-14(18-17(21)25-12)20(3)16(23)19-15(13)22/h4-6,12H,7-8H2,1-3H3,(H,19,22,23)/t12-/m0/s1
InChIKeyVZWDMEJIGXEDPI-LBPRGKRZSA-N
XLogP0.88
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 839585
(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
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
8-(4-benzylpiperazin-1-yl)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 41435129
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140
2-[(3,4-dimethoxyphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072687
(7R)-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 941915
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 40500194) is (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is Cc1ccc(OC[C@@H]2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1C.
What is the InChIKey of (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is VZWDMEJIGXEDPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-9-4-5-11(6-10(9)2)24-8-12-7-21-13-14(18-17(21)25-12)20(3)16(23)19-15(13)22/h4-6,12H,7-8H2,1-3H3,(H,19,22,23)/t12-/m0/s1.
What are the key properties of (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
(7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 342.36 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(3,4-dimethylphenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 40500194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).