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

C10H14N4O3 — CID 15614030

IUPAC1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIInChI=1S/C10H14N4O3/c1-2-3-13-8-7(11-6-12-8)9(16)14(4-5-15)10(13)17/h6,15H,2-5H2,1H3,(H,11,12)
InChIKeyPPKCADWHBHKMRY-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.71
Rot. Bonds4

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

1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione (PubChem CID 15614030) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione
PubChem CID15614030
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIInChI=1S/C10H14N4O3/c1-2-3-13-8-7(11-6-12-8)9(16)14(4-5-15)10(13)17/h6,15H,2-5H2,1H3,(H,11,12)
InChIKeyPPKCADWHBHKMRY-UHFFFAOYSA-N
XLogP-0.71
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Theophylline
CID 2153
Theobromine
CID 5429
Xanthine
CID 1188
Paraxanthine
CID 4687
Diprophylline
CID 3182
Proxyphylline
CID 4977
1-Methylxanthine
CID 80220
3-Methylxanthine
CID 70639
Enprofylline
CID 1676
Etofylline
CID 1892
3-Isobutyl-1-methylxanthine
CID 3758
Acefylline
CID 69550

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione (CID 15614030) is 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCO)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is PPKCADWHBHKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-2-3-13-8-7(11-6-12-8)9(16)14(4-5-15)10(13)17/h6,15H,2-5H2,1H3,(H,11,12).
What are the key properties of 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione?
1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 238.25 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 15614030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).