8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione

C12H19N5O2 — CID 40535568

IUPAC8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H19N5O2/c1-6-7(2)13-11-14-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyPRRVXLPKMGNIEC-ZETCQYMHSA-N
MW265.32 g/mol
LogP0.18
Rot. Bonds3

About 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione

8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 40535568) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID40535568
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H19N5O2/c1-6-7(2)13-11-14-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyPRRVXLPKMGNIEC-ZETCQYMHSA-N
XLogP0.18
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-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

8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione
CID 3702277
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium
CID 7196019
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82464855
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione (CID 40535568) is 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione is CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is PRRVXLPKMGNIEC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-6-7(2)13-11-14-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1.
What are the key properties of 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 40535568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).