7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione

C14H16N8O5 — CID 160857358

IUPAC7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]cnc21.Cn1c(=O)[nH]c(=O)c2c1ncn2CCO
InChIInChI=1S/C8H10N4O3.C6H6N4O2/c1-11-6-5(7(14)10-8(11)15)12(2-3-13)4-9-6;1-10-4-3(7-2-8-4)5(11)9-6(10)12/h4,13H,2-3H2,1H3,(H,10,14,15);2H,1H3,(H,7,8)(H,9,11,12)
InChIKeySKAMTGBOAOMPLS-UHFFFAOYSA-N
MW376.33 g/mol
LogP-2.63
Rot. Bonds2

About 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione

7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione (PubChem CID 160857358) has the molecular formula C14H16N8O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
PubChem CID160857358
Molecular FormulaC14H16N8O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]cnc21.Cn1c(=O)[nH]c(=O)c2c1ncn2CCO
InChIInChI=1S/C8H10N4O3.C6H6N4O2/c1-11-6-5(7(14)10-8(11)15)12(2-3-13)4-9-6;1-10-4-3(7-2-8-4)5(11)9-6(10)12/h4,13H,2-3H2,1H3,(H,10,14,15);2H,1H3,(H,7,8)(H,9,11,12)
InChIKeySKAMTGBOAOMPLS-UHFFFAOYSA-N
XLogP-2.63
TPSA176.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione (CID 160857358) is 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]cnc21.Cn1c(=O)[nH]c(=O)c2c1ncn2CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione?
The InChIKey is SKAMTGBOAOMPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3.C6H6N4O2/c1-11-6-5(7(14)10-8(11)15)12(2-3-13)4-9-6;1-10-4-3(7-2-8-4)5(11)9-6(10)12/h4,13H,2-3H2,1H3,(H,10,14,15);2H,1H3,(H,7,8)(H,9,11,12).
What are the key properties of 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione?
7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione has a molecular weight of 376.33 g/mol, XLogP of -2.63, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 160857358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).