8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C11H14N4O3 — CID 4125212

IUPAC8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(CO)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N4O3/c1-4-5-15-7(6-16)12-9-8(15)10(17)14(3)11(18)13(9)2/h4,16H,1,5-6H2,2-3H3
InChIKeyKIIPVBOXOCCODW-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.89
Rot. Bonds3

About 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 4125212) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID4125212
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(CO)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N4O3/c1-4-5-15-7(6-16)12-9-8(15)10(17)14(3)11(18)13(9)2/h4,16H,1,5-6H2,2-3H3
InChIKeyKIIPVBOXOCCODW-UHFFFAOYSA-N
XLogP-0.89
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788425
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
CID 6458625
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16812080
8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 91901110
2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde
CID 3594138
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
7-[2-(dimethylamino)ethyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 54323379

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 4125212) is 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(CO)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is KIIPVBOXOCCODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-4-5-15-7(6-16)12-9-8(15)10(17)14(3)11(18)13(9)2/h4,16H,1,5-6H2,2-3H3.
What are the key properties of 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 250.26 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 4125212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).