3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one

C11H18N2O6 — CID 163439908

IUPAC3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
SMILESC[C@@H](O)[C@H]1O[C@@](C)(N2C=CC(=O)NC2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O6/c1-5(14)8-7(16)9(17)11(2,19-8)13-4-3-6(15)12-10(13)18/h3-5,7-10,14,16-18H,1-2H3,(H,12,15)/t5-,7-,8-,9-,10?,11-/m1/s1
InChIKeyAXQIXUBQNNXGLD-BBIWNIQGSA-N
MW274.27 g/mol
LogP-2.57
Rot. Bonds2

About 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one (PubChem CID 163439908) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
PubChem CID163439908
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
SMILESC[C@@H](O)[C@H]1O[C@@](C)(N2C=CC(=O)NC2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O6/c1-5(14)8-7(16)9(17)11(2,19-8)13-4-3-6(15)12-10(13)18/h3-5,7-10,14,16-18H,1-2H3,(H,12,15)/t5-,7-,8-,9-,10?,11-/m1/s1
InChIKeyAXQIXUBQNNXGLD-BBIWNIQGSA-N
XLogP-2.57
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one (CID 163439908) is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one is C[C@@H](O)[C@H]1O[C@@](C)(N2C=CC(=O)NC2O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
The InChIKey is AXQIXUBQNNXGLD-BBIWNIQGSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-5(14)8-7(16)9(17)11(2,19-8)13-4-3-6(15)12-10(13)18/h3-5,7-10,14,16-18H,1-2H3,(H,12,15)/t5-,7-,8-,9-,10?,11-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one has a molecular weight of 274.27 g/mol, XLogP of -2.57, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 163439908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).