8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C10H13N5O2 — CID 776805

IUPAC8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H13N5O2/c1-5(2)4-15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h1,4H2,2-3H3,(H2,11,12)(H,13,16,17)
InChIKeyHATYSZAHWWDGDB-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.42
Rot. Bonds2

About 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 776805) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID776805
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H13N5O2/c1-5(2)4-15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h1,4H2,2-3H3,(H2,11,12)(H,13,16,17)
InChIKeyHATYSZAHWWDGDB-UHFFFAOYSA-N
XLogP-0.42
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610
3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
CID 776774
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
8-amino-7-ethyl-3-methylpurine-2,6-dione;ethenamine;molecular hydrogen
CID 143283838
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 5405473
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
8-amino-3-methyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 66485145
8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione
CID 776773
3-methyl-7-(2-methylprop-2-enyl)-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 7006423
3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 7006425

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 776805) is 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is HATYSZAHWWDGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-5(2)4-15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h1,4H2,2-3H3,(H2,11,12)(H,13,16,17).
What are the key properties of 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 235.25 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 776805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).