8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione

C16H25N5O4 — CID 980870

IUPAC8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2C[C@H](O)CO)n(C)c1=O
InChIInChI=1S/C16H25N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h10-11,22-23H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWHOFOFTXZYYRNQ-NSHDSACASA-N
MW351.41 g/mol
LogP-0.47
Rot. Bonds5

About 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 980870) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID980870
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2C[C@H](O)CO)n(C)c1=O
InChIInChI=1S/C16H25N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h10-11,22-23H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWHOFOFTXZYYRNQ-NSHDSACASA-N
XLogP-0.47
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 3144866
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
7-[(2R)-2,3-dihydroxypropyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 42365485
8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione
CID 142130002

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 980870) is 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3)n2C[C@H](O)CO)n(C)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WHOFOFTXZYYRNQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h10-11,22-23H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione?
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 351.41 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 980870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).