8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione

C11H19N5O2 — CID 78339319

IUPAC8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H19N5O2/c1-6(2)4-5-16-7-8(13-10(16)12)15(3)11(18)14-9(7)17/h6-8H,4-5H2,1-3H3,(H2,12,13)(H,14,17,18)
InChIKeyNJTDAAMXCNARFX-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.46
Rot. Bonds3

About 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione

8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78339319) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
PubChem CID78339319
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H19N5O2/c1-6(2)4-5-16-7-8(13-10(16)12)15(3)11(18)14-9(7)17/h6-8H,4-5H2,1-3H3,(H2,12,13)(H,14,17,18)
InChIKeyNJTDAAMXCNARFX-UHFFFAOYSA-N
XLogP-0.46
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
5-Isobutylmethylxanthine
CID 129698473
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,5-Dimethylxanthine
CID 150760661
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylpropanamide
CID 10729747
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
CID 18731490

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione (CID 78339319) is 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione is CC(C)CCN1C(N)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is NJTDAAMXCNARFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-6(2)4-5-16-7-8(13-10(16)12)15(3)11(18)14-9(7)17/h6-8H,4-5H2,1-3H3,(H2,12,13)(H,14,17,18).
What are the key properties of 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 253.31 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78339319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).