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

C11H16N2O5 — CID 101037148

IUPAC1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC[C@H](CO)[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-6-2-13(11(17)12-9(6)16)10-8(4-15)7(3-14)5-18-10/h2,7-8,10,14-15H,3-5H2,1H3,(H,12,16,17)/t7-,8+,10+/m0/s1
InChIKeyDWBCCAKJINBKLS-QXFUBDJGSA-N
MW256.26 g/mol
LogP-1.41
Rot. Bonds3

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

1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101037148) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID101037148
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC[C@H](CO)[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-6-2-13(11(17)12-9(6)16)10-8(4-15)7(3-14)5-18-10/h2,7-8,10,14-15H,3-5H2,1H3,(H,12,16,17)/t7-,8+,10+/m0/s1
InChIKeyDWBCCAKJINBKLS-QXFUBDJGSA-N
XLogP-1.41
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3R,4S)-3-azido-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15480632
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139122475
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione
CID 46186324
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101037148) is 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2OC[C@H](CO)[C@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is DWBCCAKJINBKLS-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-6-2-13(11(17)12-9(6)16)10-8(4-15)7(3-14)5-18-10/h2,7-8,10,14-15H,3-5H2,1H3,(H,12,16,17)/t7-,8+,10+/m0/s1.
What are the key properties of 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 256.26 g/mol, XLogP of -1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101037148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).