8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione

C11H15N5O3 — CID 137288192

IUPAC8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione
SMILESCC(CCO)/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O3/c1-6(4-5-17)12-10-13-7-8(14-10)15(2)11(19)16(3)9(7)18/h6,17H,4-5H2,1-3H3/b12-10+
InChIKeyNTEBHSVGAHUKLV-ZRDIBKRKSA-N
MW265.27 g/mol
LogP-2.54
Rot. Bonds3

About 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione

8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione (PubChem CID 137288192) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione
PubChem CID137288192
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione
SMILESCC(CCO)/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O3/c1-6(4-5-17)12-10-13-7-8(14-10)15(2)11(19)16(3)9(7)18/h6,17H,4-5H2,1-3H3/b12-10+
InChIKeyNTEBHSVGAHUKLV-ZRDIBKRKSA-N
XLogP-2.54
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Hydroxypropyl)purine-2,6-dione
CID 152047013
8-(2-hydroxyethyl)-8-methyl-3H-purine-2,6-dione
CID 176081773
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
CID 44510027
9-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-9-ium-2,6-dione
CID 75609046
7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78170031
8-hydroxy-6-methyl-7,8-dihydro-6H-pyrimido[1,2-a]purin-10-one
CID 118797188
8-(2-Hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
CID 156595417
8-Ethylimino-1,3-dimethylpurine-2,6-dione
CID 167996775
8-(3-Methoxypropylimino)-1,3-dimethylpurine-2,6-dione
CID 168003112

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione (CID 137288192) is 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione is CC(CCO)/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is NTEBHSVGAHUKLV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-6(4-5-17)12-10-13-7-8(14-10)15(2)11(19)16(3)9(7)18/h6,17H,4-5H2,1-3H3/b12-10+.
What are the key properties of 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione?
8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 265.27 g/mol, XLogP of -2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 137288192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).