8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

C9H13N5O2 — CID 77115383

IUPAC8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H13N5O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3,5-6H,1,4H2,2H3,(H2,10,11)(H,12,15,16)
InChIKeyOHNXOVFEBDJJAU-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.32
Rot. Bonds2

About 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 77115383) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID77115383
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H13N5O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3,5-6H,1,4H2,2H3,(H2,10,11)(H,12,15,16)
InChIKeyOHNXOVFEBDJJAU-UHFFFAOYSA-N
XLogP-1.32
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
7-ethyl-4,5-dihydro-3H-purine-2,6-dione
CID 76056259
3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
CID 137418846
(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6995465
(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6995466
(4R,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6995467
(4R,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6995469
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447
3-Methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 11521330

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 77115383) is 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(N)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is OHNXOVFEBDJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3,5-6H,1,4H2,2H3,(H2,10,11)(H,12,15,16).
What are the key properties of 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 223.24 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 77115383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).