1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione

C15H19N5O3 — CID 145301412

IUPAC1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cc(C(C)(C)C)no1)c(=O)n2C
InChIInChI=1S/C15H19N5O3/c1-15(2,3)10-6-9(23-17-10)7-20-13(21)11-12(16-8-18(11)4)19(5)14(20)22/h6,8H,7H2,1-5H3
InChIKeyKSURLDAXKSEOMY-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.77
Rot. Bonds2

About 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione

1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 145301412) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID145301412
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cc(C(C)(C)C)no1)c(=O)n2C
InChIInChI=1S/C15H19N5O3/c1-15(2,3)10-6-9(23-17-10)7-20-13(21)11-12(16-8-18(11)4)19(5)14(20)22/h6,8H,7H2,1-5H3
InChIKeyKSURLDAXKSEOMY-UHFFFAOYSA-N
XLogP0.77
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619
CID 159461254
CID 159461254
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1-[tert-butyl(dimethyl)silyl]-3,7-dimethylpurine-2,6-dione
CID 91737419
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 145301412) is 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)C)no1)c(=O)n2C.
What is the InChIKey of 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is KSURLDAXKSEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-15(2,3)10-6-9(23-17-10)7-20-13(21)11-12(16-8-18(11)4)19(5)14(20)22/h6,8H,7H2,1-5H3.
What are the key properties of 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione?
1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 317.35 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 145301412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).