1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione

C8H10N4O3 — CID 6424576

IUPAC1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIInChI=1S/C8H10N4O3/c1-11-6-5(9-4-10-6)7(14)12(2-3-13)8(11)15/h4,13H,2-3H2,1H3,(H,9,10)
InChIKeySXRDFSLBAAYEPE-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.58
Rot. Bonds2

About 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione

1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 6424576) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione
PubChem CID6424576
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIInChI=1S/C8H10N4O3/c1-11-6-5(9-4-10-6)7(14)12(2-3-13)8(11)15/h4,13H,2-3H2,1H3,(H,9,10)
InChIKeySXRDFSLBAAYEPE-UHFFFAOYSA-N
XLogP-1.58
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione (CID 6424576) is 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is SXRDFSLBAAYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-11-6-5(9-4-10-6)7(14)12(2-3-13)8(11)15/h4,13H,2-3H2,1H3,(H,9,10).
What are the key properties of 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione?
1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 210.19 g/mol, XLogP of -1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 6424576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).