6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one

C10H13N5O — CID 101408508

IUPAC6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one
SMILESCC(C)=CCNc1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C10H13N5O/c1-6(2)3-4-11-8-7-9(13-5-12-8)15-10(16)14-7/h3,5H,4H2,1-2H3,(H3,11,12,13,14,15,16)
InChIKeyOVXPEDNPPMVUNR-UHFFFAOYSA-N
MW219.25 g/mol
LogP1.02
Rot. Bonds3

About 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one

6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one (PubChem CID 101408508) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one
PubChem CID101408508
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one
SMILESCC(C)=CCNc1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C10H13N5O/c1-6(2)3-4-11-8-7-9(13-5-12-8)15-10(16)14-7/h3,5H,4H2,1-2H3,(H3,11,12,13,14,15,16)
InChIKeyOVXPEDNPPMVUNR-UHFFFAOYSA-N
XLogP1.02
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one?
The IUPAC name of 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one (CID 101408508) is 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one.
What is the SMILES notation for 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one?
The canonical SMILES for 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one is CC(C)=CCNc1ncnc2[nH]c(=O)[nH]c12.
What is the InChIKey of 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one?
The InChIKey is OVXPEDNPPMVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-6(2)3-4-11-8-7-9(13-5-12-8)15-10(16)14-7/h3,5H,4H2,1-2H3,(H3,11,12,13,14,15,16).
What are the key properties of 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one?
6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one has a molecular weight of 219.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enylamino)-7,9-dihydropurin-8-one is sourced from PubChem (CID 101408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).