1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione

C10H14N2O5 — CID 23353423

IUPAC1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2OC(CO)C2CO)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(4-14)17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)
InChIKeyNRDGYJVGNAAHDO-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.66
Rot. Bonds3

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

1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 23353423) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID23353423
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2OC(CO)C2CO)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(4-14)17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)
InChIKeyNRDGYJVGNAAHDO-UHFFFAOYSA-N
XLogP-1.66
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853695
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione (CID 23353423) is 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2OC(CO)C2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NRDGYJVGNAAHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(4-14)17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16).
What are the key properties of 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 242.23 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23353423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).