7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C12H17N5O3 — CID 943297

IUPAC7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO
InChIInChI=1S/C12H17N5O3/c1-15-9-8(10(19)14-12(15)20)17(6-7-18)11(13-9)16-4-2-3-5-16/h18H,2-7H2,1H3,(H,14,19,20)
InChIKeyXVAGOWMZWKFMQA-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.98
Rot. Bonds3

About 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 943297) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID943297
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO
InChIInChI=1S/C12H17N5O3/c1-15-9-8(10(19)14-12(15)20)17(6-7-18)11(13-9)16-4-2-3-5-16/h18H,2-7H2,1H3,(H,14,19,20)
InChIKeyXVAGOWMZWKFMQA-UHFFFAOYSA-N
XLogP-0.98
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 943297) is 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is XVAGOWMZWKFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-15-9-8(10(19)14-12(15)20)17(6-7-18)11(13-9)16-4-2-3-5-16/h18H,2-7H2,1H3,(H,14,19,20).
What are the key properties of 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 279.30 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 943297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).