3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C13H19N6O2+ — CID 73257871

IUPAC3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C(C)C)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C13H19N6O2/c1-7(2)19-12-14-10-9(18(12)6-8(3)15-19)11(20)17(5)13(21)16(10)4/h7,9H,6H2,1-5H3/q+1
InChIKeyNUVPJSTWHSBPNW-UHFFFAOYSA-N
MW291.34 g/mol
LogP-0.24
Rot. Bonds1

About 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73257871) has the molecular formula C13H19N6O2+ and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73257871
Molecular FormulaC13H19N6O2+
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Name3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C(C)C)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C13H19N6O2/c1-7(2)19-12-14-10-9(18(12)6-8(3)15-19)11(20)17(5)13(21)16(10)4/h7,9H,6H2,1-5H3/q+1
InChIKeyNUVPJSTWHSBPNW-UHFFFAOYSA-N
XLogP-0.24
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
7-Ethyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 68345617
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778550
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778578
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73257871) is 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(C(C)C)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is NUVPJSTWHSBPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N6O2/c1-7(2)19-12-14-10-9(18(12)6-8(3)15-19)11(20)17(5)13(21)16(10)4/h7,9H,6H2,1-5H3/q+1.
What are the key properties of 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 291.34 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73257871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).