1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione

C9H12N4O4 — CID 10586107

IUPAC1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione
SMILESCn1c(=O)n(CCO)c(=O)c2c1[nH]c(=O)n2C
InChIInChI=1S/C9H12N4O4/c1-11-5-6(10-8(11)16)12(2)9(17)13(3-4-14)7(5)15/h14H,3-4H2,1-2H3,(H,10,16)
InChIKeyRTMABZIWRGXNCH-UHFFFAOYSA-N
MW240.22 g/mol
LogP-2.28
Rot. Bonds2

About 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione

1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione (PubChem CID 10586107) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione
PubChem CID10586107
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione
SMILESCn1c(=O)n(CCO)c(=O)c2c1[nH]c(=O)n2C
InChIInChI=1S/C9H12N4O4/c1-11-5-6(10-8(11)16)12(2)9(17)13(3-4-14)7(5)15/h14H,3-4H2,1-2H3,(H,10,16)
InChIKeyRTMABZIWRGXNCH-UHFFFAOYSA-N
XLogP-2.28
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione?
The IUPAC name of 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione (CID 10586107) is 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione?
The canonical SMILES for 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione is Cn1c(=O)n(CCO)c(=O)c2c1[nH]c(=O)n2C.
What is the InChIKey of 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione?
The InChIKey is RTMABZIWRGXNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-11-5-6(10-8(11)16)12(2)9(17)13(3-4-14)7(5)15/h14H,3-4H2,1-2H3,(H,10,16).
What are the key properties of 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione?
1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione has a molecular weight of 240.22 g/mol, XLogP of -2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,7-dimethyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 10586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).