ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione

C12H20N6O2 — CID 143778578

IUPACethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC.CC1=NNC2=NC3C(C(=O)N(C)C(=O)N3C)N2C1
InChIInChI=1S/C10H14N6O2.C2H6/c1-5-4-16-6-7(11-9(16)13-12-5)14(2)10(18)15(3)8(6)17;1-2/h6-7H,4H2,1-3H3,(H,11,13);1-2H3
InChIKeyBSYSFCYJQAOYGG-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.12
Rot. Bonds

About ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione

ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 143778578) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Nameethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID143778578
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Nameethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC.CC1=NNC2=NC3C(C(=O)N(C)C(=O)N3C)N2C1
InChIInChI=1S/C10H14N6O2.C2H6/c1-5-4-16-6-7(11-9(16)13-12-5)14(2)10(18)15(3)8(6)17;1-2/h6-7H,4H2,1-3H3,(H,11,13);1-2H3
InChIKeyBSYSFCYJQAOYGG-UHFFFAOYSA-N
XLogP-0.12
TPSA80.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(4S,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491854
(4S,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491855
(4R,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491856
(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491857
1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 4137411
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 45045930
3,8-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738039
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

Frequently Asked Questions

What is the IUPAC name of ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 143778578) is ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC.CC1=NNC2=NC3C(C(=O)N(C)C(=O)N3C)N2C1.
What is the InChIKey of ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is BSYSFCYJQAOYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2.C2H6/c1-5-4-16-6-7(11-9(16)13-12-5)14(2)10(18)15(3)8(6)17;1-2/h6-7H,4H2,1-3H3,(H,11,13);1-2H3.
What are the key properties of ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 280.33 g/mol, XLogP of -0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 143778578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).