8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione

C12H19N5O4 — CID 3702277

IUPAC8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC(CO)CCO)n2C)n(C)c1=O
InChIInChI=1S/C12H19N5O4/c1-15-8-9(16(2)12(21)17(3)10(8)20)14-11(15)13-7(6-19)4-5-18/h7,18-19H,4-6H2,1-3H3,(H,13,14)
InChIKeyFYEQKPSVLXLEJX-UHFFFAOYSA-N
MW297.32 g/mol
LogP-1.87
Rot. Bonds5

About 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione

8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3702277) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione
PubChem CID3702277
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC(CO)CCO)n2C)n(C)c1=O
InChIInChI=1S/C12H19N5O4/c1-15-8-9(16(2)12(21)17(3)10(8)20)14-11(15)13-7(6-19)4-5-18/h7,18-19H,4-6H2,1-3H3,(H,13,14)
InChIKeyFYEQKPSVLXLEJX-UHFFFAOYSA-N
XLogP-1.87
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium
CID 7196019
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
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-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
1-[(2-chlorophenyl)methyl]-8-[[(2R)-1-hydroxypropan-2-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 7007672
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione
CID 3424042
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-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione (CID 3702277) is 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC(CO)CCO)n2C)n(C)c1=O.
What is the InChIKey of 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FYEQKPSVLXLEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-15-8-9(16(2)12(21)17(3)10(8)20)14-11(15)13-7(6-19)4-5-18/h7,18-19H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione?
8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 297.32 g/mol, XLogP of -1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3702277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).