1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C14H20N2O9 — CID 54029606

IUPAC1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](COC3O[C@H](CO)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]1
InChIInChI=1S/C14H20N2O9/c17-4-7-11(20)12(21)13(25-7)23-5-8-6(18)3-10(24-8)16-2-1-9(19)15-14(16)22/h1-2,6-8,10-13,17-18,20-21H,3-5H2,(H,15,19,22)/t6-,7+,8+,10+,11+,12-,13?/m0/s1
InChIKeyLEQNCXCZIPCAJW-LTWYQXBJSA-N
MW360.32 g/mol
LogP-3.36
Rot. Bonds5

About 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54029606) has the molecular formula C14H20N2O9 and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54029606
Molecular FormulaC14H20N2O9
Molecular Weight360.32 g/mol
Exact Mass360.12
IUPAC Name1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](COC3O[C@H](CO)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]1
InChIInChI=1S/C14H20N2O9/c17-4-7-11(20)12(21)13(25-7)23-5-8-6(18)3-10(24-8)16-2-1-9(19)15-14(16)22/h1-2,6-8,10-13,17-18,20-21H,3-5H2,(H,15,19,22)/t6-,7+,8+,10+,11+,12-,13?/m0/s1
InChIKeyLEQNCXCZIPCAJW-LTWYQXBJSA-N
XLogP-3.36
TPSA163.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-3.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 10075230
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 10143373
1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91228199
(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3-carbaldehyde
CID 3011752
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-5-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 131882357
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 54029606) is 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](O)[C@@H](COC3O[C@H](CO)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LEQNCXCZIPCAJW-LTWYQXBJSA-N. The full InChI is InChI=1S/C14H20N2O9/c17-4-7-11(20)12(21)13(25-7)23-5-8-6(18)3-10(24-8)16-2-1-9(19)15-14(16)22/h1-2,6-8,10-13,17-18,20-21H,3-5H2,(H,15,19,22)/t6-,7+,8+,10+,11+,12-,13?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 360.32 g/mol, XLogP of -3.36, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54029606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).