8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione

C11H16N4O3 — CID 15211467

IUPAC8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione
SMILESCCc1nc2c(=O)n(C)c(=O)[nH]c2n1CCCO
InChIInChI=1S/C11H16N4O3/c1-3-7-12-8-9(15(7)5-4-6-16)13-11(18)14(2)10(8)17/h16H,3-6H2,1-2H3,(H,13,18)
InChIKeyQLLZCFVXMIVKID-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.63
Rot. Bonds4

About 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione

8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione (PubChem CID 15211467) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione
PubChem CID15211467
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione
SMILESCCc1nc2c(=O)n(C)c(=O)[nH]c2n1CCCO
InChIInChI=1S/C11H16N4O3/c1-3-7-12-8-9(15(7)5-4-6-16)13-11(18)14(2)10(8)17/h16H,3-6H2,1-2H3,(H,13,18)
InChIKeyQLLZCFVXMIVKID-UHFFFAOYSA-N
XLogP-0.63
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione (CID 15211467) is 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione is CCc1nc2c(=O)n(C)c(=O)[nH]c2n1CCCO.
What is the InChIKey of 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione?
The InChIKey is QLLZCFVXMIVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-3-7-12-8-9(15(7)5-4-6-16)13-11(18)14(2)10(8)17/h16H,3-6H2,1-2H3,(H,13,18).
What are the key properties of 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione?
8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione has a molecular weight of 252.27 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 15211467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).