4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

C14H17N4O3+ — CID 78370446

IUPAC4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C14H17N4O3/c1-7(2)6-17-12(19)10-11(16(5)14(17)20)15-13-18(10)8(3)9(4)21-13/h10H,1,6H2,2-5H3/q+1
InChIKeySPWPIDSYMAUJGC-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.24
Rot. Bonds2

About 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 78370446) has the molecular formula C14H17N4O3+ and a molecular weight of 289.32 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID78370446
Molecular FormulaC14H17N4O3+
Molecular Weight289.32 g/mol
Exact Mass289.13
IUPAC Name4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C14H17N4O3/c1-7(2)6-17-12(19)10-11(16(5)14(17)20)15-13-18(10)8(3)9(4)21-13/h10H,1,6H2,2-5H3/q+1
InChIKeySPWPIDSYMAUJGC-UHFFFAOYSA-N
XLogP1.24
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328502
1-ethyl-3,9-dimethyl-7-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998156
4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305513
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
3-methyl-1-(2-methylprop-2-enyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338283
3-tert-butyl-9-methyl-1,7-bis(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999509
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
7-butyl-3,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999438
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
CID 73328347
9-(2-methoxyphenyl)-1-methyl-3-(2-methylprop-2-enyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999213
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328479

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 78370446) is 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is C=C(C)CN1C(=O)C2C(=Nc3oc(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is SPWPIDSYMAUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N4O3/c1-7(2)6-17-12(19)10-11(16(5)14(17)20)15-13-18(10)8(3)9(4)21-13/h10H,1,6H2,2-5H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 289.32 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-(2-methylprop-2-enyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 78370446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).