7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione

C20H30N4O3 — CID 22109428

IUPAC7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCCCCCCCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O
InChIInChI=1S/C20H30N4O3/c1-6-7-8-9-10-11-12-23-17(25)15-16(22(5)19(23)26)21-18-24(15)13-14(27-18)20(2,3)4/h13H,6-12H2,1-5H3
InChIKeyVWRUKPDOROXOED-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.60
Rot. Bonds7

About 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione

7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 22109428) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID22109428
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCCCCCCCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O
InChIInChI=1S/C20H30N4O3/c1-6-7-8-9-10-11-12-23-17(25)15-16(22(5)19(23)26)21-18-24(15)13-14(27-18)20(2,3)4/h13H,6-12H2,1-5H3
InChIKeyVWRUKPDOROXOED-UHFFFAOYSA-N
XLogP3.60
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-2-(2-methoxyethyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18580439
7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16812949
7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
CID 18580438
7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
CID 16810814
7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16615118
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16810790
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 16610290
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione
CID 156714243
2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 3097605
6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
CID 7585725

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 22109428) is 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione is CCCCCCCCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O.
What is the InChIKey of 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is VWRUKPDOROXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-6-7-8-9-10-11-12-23-17(25)15-16(22(5)19(23)26)21-18-24(15)13-14(27-18)20(2,3)4/h13H,6-12H2,1-5H3.
What are the key properties of 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione?
7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 374.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 22109428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).