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

C9H11N5O2 — CID 137179099

IUPAC2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H11N5O2/c1-3-4-14-5-6(13(2)9(14)16)11-8(10)12-7(5)15/h3H,1,4H2,2H3,(H3,10,11,12,15)
InChIKeyVCYXGJZNSTWVRD-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.81
Rot. Bonds2

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

2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 137179099) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID137179099
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H11N5O2/c1-3-4-14-5-6(13(2)9(14)16)11-8(10)12-7(5)15/h3H,1,4H2,2H3,(H3,10,11,12,15)
InChIKeyVCYXGJZNSTWVRD-UHFFFAOYSA-N
XLogP-0.81
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.81
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-methyl-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione (CID 137179099) is 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(C)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is VCYXGJZNSTWVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-4-14-5-6(13(2)9(14)16)11-8(10)12-7(5)15/h3H,1,4H2,2H3,(H3,10,11,12,15).
What are the key properties of 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 221.22 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-methyl-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 137179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).