6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one

C10H13N5O — CID 72946545

IUPAC6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one
SMILESCC(C)=CCn1c(=O)nc(N)c2[nH]cnc21
InChIInChI=1S/C10H13N5O/c1-6(2)3-4-15-9-7(12-5-13-9)8(11)14-10(15)16/h3,5H,4H2,1-2H3,(H,12,13)(H2,11,14,16)
InChIKeyNRLCDHJZKCDUMD-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.67
Rot. Bonds2

About 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one

6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one (PubChem CID 72946545) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one.

Molecular Properties

Compound Name6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one
PubChem CID72946545
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one
SMILESCC(C)=CCn1c(=O)nc(N)c2[nH]cnc21
InChIInChI=1S/C10H13N5O/c1-6(2)3-4-15-9-7(12-5-13-9)8(11)14-10(15)16/h3,5H,4H2,1-2H3,(H,12,13)(H2,11,14,16)
InChIKeyNRLCDHJZKCDUMD-UHFFFAOYSA-N
XLogP0.67
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one?
The IUPAC name of 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one (CID 72946545) is 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one.
What is the SMILES notation for 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one?
The canonical SMILES for 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one is CC(C)=CCn1c(=O)nc(N)c2[nH]cnc21.
What is the InChIKey of 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one?
The InChIKey is NRLCDHJZKCDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-6(2)3-4-15-9-7(12-5-13-9)8(11)14-10(15)16/h3,5H,4H2,1-2H3,(H,12,13)(H2,11,14,16).
What are the key properties of 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one?
6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one has a molecular weight of 219.25 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3-methylbut-2-enyl)-7H-purin-2-one is sourced from PubChem (CID 72946545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).