6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride

C7H10ClN5O2 — CID 46915371

IUPAC6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride
SMILESCl.Cn1c(=O)nc(N)c2[nH]c(=O)n(C)c21
InChIInChI=1S/C7H9N5O2.ClH/c1-11-5-3(9-6(11)13)4(8)10-7(14)12(5)2;/h1-2H3,(H,9,13)(H2,8,10,14);1H
InChIKeyLTTKKYLRTIZURJ-UHFFFAOYSA-N
MW231.64 g/mol
LogP-1.04
Rot. Bonds

About 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride

6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride (PubChem CID 46915371) has the molecular formula C7H10ClN5O2 and a molecular weight of 231.64 g/mol. Its IUPAC name is 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride.

Molecular Properties

Compound Name6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride
PubChem CID46915371
Molecular FormulaC7H10ClN5O2
Molecular Weight231.64 g/mol
Exact Mass231.05
IUPAC Name6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride
SMILESCl.Cn1c(=O)nc(N)c2[nH]c(=O)n(C)c21
InChIInChI=1S/C7H9N5O2.ClH/c1-11-5-3(9-6(11)13)4(8)10-7(14)12(5)2;/h1-2H3,(H,9,13)(H2,8,10,14);1H
InChIKeyLTTKKYLRTIZURJ-UHFFFAOYSA-N
XLogP-1.04
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride?
The IUPAC name of 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride (CID 46915371) is 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride.
What is the SMILES notation for 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride?
The canonical SMILES for 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride is Cl.Cn1c(=O)nc(N)c2[nH]c(=O)n(C)c21.
What is the InChIKey of 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride?
The InChIKey is LTTKKYLRTIZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2.ClH/c1-11-5-3(9-6(11)13)4(8)10-7(14)12(5)2;/h1-2H3,(H,9,13)(H2,8,10,14);1H.
What are the key properties of 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride?
6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride has a molecular weight of 231.64 g/mol, XLogP of -1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride is sourced from PubChem (CID 46915371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).