2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione

C11H15N5O2 — CID 153411211

IUPAC2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(C(C)C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H15N5O2/c1-4-5-15-7-8(13-10(12)14-9(7)17)16(6(2)3)11(15)18/h4,6H,1,5H2,2-3H3,(H3,12,13,14,17)
InChIKeyPWFGWTHHPBNZCL-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.24
Rot. Bonds3

About 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione

2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 153411211) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID153411211
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(C(C)C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H15N5O2/c1-4-5-15-7-8(13-10(12)14-9(7)17)16(6(2)3)11(15)18/h4,6H,1,5H2,2-3H3,(H3,12,13,14,17)
InChIKeyPWFGWTHHPBNZCL-UHFFFAOYSA-N
XLogP0.24
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione (CID 153411211) is 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(C(C)C)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is PWFGWTHHPBNZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-4-5-15-7-8(13-10(12)14-9(7)17)16(6(2)3)11(15)18/h4,6H,1,5H2,2-3H3,(H3,12,13,14,17).
What are the key properties of 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 249.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 153411211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).