7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

C16H25N5O4 — CID 74688319

IUPAC7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESC=CCOCC(O)CN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H25N5O4/c1-3-8-25-10-11(22)9-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-6-4-5-7-20/h3,11-13,22H,1,4-10H2,2H3,(H,18,23,24)
InChIKeyZWJYVAVWPGBFIP-UHFFFAOYSA-N
MW351.41 g/mol
LogP-0.81
Rot. Bonds6

About 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 74688319) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID74688319
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESC=CCOCC(O)CN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H25N5O4/c1-3-8-25-10-11(22)9-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-6-4-5-7-20/h3,11-13,22H,1,4-10H2,2H3,(H,18,23,24)
InChIKeyZWJYVAVWPGBFIP-UHFFFAOYSA-N
XLogP-0.81
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (CID 74688319) is 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is C=CCOCC(O)CN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZWJYVAVWPGBFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-3-8-25-10-11(22)9-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-6-4-5-7-20/h3,11-13,22H,1,4-10H2,2H3,(H,18,23,24).
What are the key properties of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 351.41 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).