1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H20N2O6 — CID 20752089

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2OC(C)(CO)C(C)(O)C2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O6/c1-7-5-15(10(18)14-8(7)17)9-12(3,19)13(4,20)11(2,6-16)21-9/h5,9,16,19-20H,6H2,1-4H3,(H,14,17,18)
InChIKeyHKAJDIBMZQGEAJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-1.37
Rot. Bonds2

About 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 20752089) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID20752089
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2OC(C)(CO)C(C)(O)C2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O6/c1-7-5-15(10(18)14-8(7)17)9-12(3,19)13(4,20)11(2,6-16)21-9/h5,9,16,19-20H,6H2,1-4H3,(H,14,17,18)
InChIKeyHKAJDIBMZQGEAJ-UHFFFAOYSA-N
XLogP-1.37
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955555
1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261259
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562
1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 86647242
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 20752089) is 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2OC(C)(CO)C(C)(O)C2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HKAJDIBMZQGEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-7-5-15(10(18)14-8(7)17)9-12(3,19)13(4,20)11(2,6-16)21-9/h5,9,16,19-20H,6H2,1-4H3,(H,14,17,18).
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 300.31 g/mol, XLogP of -1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3,4,5-trimethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 20752089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).