1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one

C13H18N2O6 — CID 176524375

IUPAC1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one
SMILESCC1=CN(C2CCOC(CO)C(O)C2O)C(=C=O)NC1=O
InChIInChI=1S/C13H18N2O6/c1-7-4-15(10(6-17)14-13(7)20)8-2-3-21-9(5-16)12(19)11(8)18/h4,8-9,11-12,16,18-19H,2-3,5H2,1H3,(H,14,20)
InChIKeyJLJSKFPNGVNVAL-UHFFFAOYSA-N
MW298.30 g/mol
LogP-2.13
Rot. Bonds2

About 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one

1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one (PubChem CID 176524375) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one.

Molecular Properties

Compound Name1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one
PubChem CID176524375
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one
SMILESCC1=CN(C2CCOC(CO)C(O)C2O)C(=C=O)NC1=O
InChIInChI=1S/C13H18N2O6/c1-7-4-15(10(6-17)14-13(7)20)8-2-3-21-9(5-16)12(19)11(8)18/h4,8-9,11-12,16,18-19H,2-3,5H2,1H3,(H,14,20)
InChIKeyJLJSKFPNGVNVAL-UHFFFAOYSA-N
XLogP-2.13
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)oxane-3,4-diol;methanol
CID 144507531
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 20810150
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-5-iodo-1,2-dihydropyrimidin-6-one
CID 155421361
(2S,3R)-2-(hydroxymethyl)oxolan-3-ol
CID 21120394
2-(hydroxymethyl)oxolan-3-ol;methanethiol
CID 172622049
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 154566731
(2S,3S,4R)-2-(hydroxymethyl)-3-methyloxan-4-ol
CID 89257792
(3S)-2-(hydroxymethyl)-3-methyloxan-4-ol
CID 153374722
3-[4-hydroxy-5-(hydroxymethyl)-3-(2-methoxycyclopentyl)oxyoxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 90955397
1,5-dimethylcyclooctane;ethane;(2R)-2-(hydroxymethyl)oxane-3,4-diol
CID 176704923
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one;bis(1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one);bis(1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(18O)oxidanyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one);1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(18O)oxidanyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one;bis(1-[(2R,4R,5R)-4-hydroxy-5-((18O)oxidanylmethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one);1-[(2R,4R,5R)-4-hydroxy-5-((18O)oxidanylmethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-(18O)one;bis(5-methyl-2-methylidene-1-[(2R,4R,5R)-4-(18O)oxidanyl-5-((18O)oxidanylmethyl)oxolan-2-yl]pyrimidin-4-one);5-methyl-2-methylidene-1-[(2R,4R,5R)-4-(18O)oxidanyl-5-((18O)oxidanylmethyl)oxolan-2-yl]pyrimidin-4-(18O)one
CID 158369812

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one?
The IUPAC name of 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one (CID 176524375) is 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one.
What is the SMILES notation for 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one?
The canonical SMILES for 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one is CC1=CN(C2CCOC(CO)C(O)C2O)C(=C=O)NC1=O.
What is the InChIKey of 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one?
The InChIKey is JLJSKFPNGVNVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-7-4-15(10(6-17)14-13(7)20)8-2-3-21-9(5-16)12(19)11(8)18/h4,8-9,11-12,16,18-19H,2-3,5H2,1H3,(H,14,20).
What are the key properties of 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one?
1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one has a molecular weight of 298.30 g/mol, XLogP of -2.13, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-4-yl]-5-methyl-2-(oxomethylidene)pyrimidin-4-one is sourced from PubChem (CID 176524375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).