3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione

C17H17N5O3 — CID 40512519

IUPAC3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(C[C@H]1CC(c3ccccc3)=NO1)c(=O)n2C
InChIInChI=1S/C17H17N5O3/c1-20-10-18-15-14(20)16(23)22(17(24)21(15)2)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyAFALHHUBMGUXOE-GFCCVEGCSA-N
MW339.36 g/mol
LogP0.63
Rot. Bonds3

About 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione

3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione (PubChem CID 40512519) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione
PubChem CID40512519
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(C[C@H]1CC(c3ccccc3)=NO1)c(=O)n2C
InChIInChI=1S/C17H17N5O3/c1-20-10-18-15-14(20)16(23)22(17(24)21(15)2)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyAFALHHUBMGUXOE-GFCCVEGCSA-N
XLogP0.63
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 40512547
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
CID 110174096
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
CID 38295649
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione (CID 40512519) is 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(C[C@H]1CC(c3ccccc3)=NO1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione?
The InChIKey is AFALHHUBMGUXOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-20-10-18-15-14(20)16(23)22(17(24)21(15)2)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione?
3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione has a molecular weight of 339.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 40512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).