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

C15H15N5O2 — CID 135410334

IUPAC2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(Cc2ccccc2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H15N5O2/c1-2-8-19-11-12(17-14(16)18-13(11)21)20(15(19)22)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H3,16,17,18,21)
InChIKeyJTQNULCWVHADPD-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.70
Rot. Bonds4

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

2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 135410334) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID135410334
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(Cc2ccccc2)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H15N5O2/c1-2-8-19-11-12(17-14(16)18-13(11)21)20(15(19)22)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H3,16,17,18,21)
InChIKeyJTQNULCWVHADPD-UHFFFAOYSA-N
XLogP0.70
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.70
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-benzyl-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione (CID 135410334) is 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(Cc2ccccc2)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is JTQNULCWVHADPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-2-8-19-11-12(17-14(16)18-13(11)21)20(15(19)22)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H3,16,17,18,21).
What are the key properties of 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 297.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-benzyl-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 135410334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).