5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione

C10H14N2O7 — CID 141276410

IUPAC5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1C1C=[N+]([O-])C(=O)NC1=O
InChIInChI=1S/C10H14N2O7/c1-10(17)6(14)5(3-13)19-7(10)4-2-12(18)9(16)11-8(4)15/h2,4-7,13-14,17H,3H2,1H3,(H,11,15,16)/t4?,5-,6-,7+,10-/m1/s1
InChIKeyOUORDOYJHDHPLO-IYHYOZPESA-N
MW274.23 g/mol
LogP-2.69
Rot. Bonds2

About 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione

5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione (PubChem CID 141276410) has the molecular formula C10H14N2O7 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione
PubChem CID141276410
Molecular FormulaC10H14N2O7
Molecular Weight274.23 g/mol
Exact Mass274.08
IUPAC Name5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1C1C=[N+]([O-])C(=O)NC1=O
InChIInChI=1S/C10H14N2O7/c1-10(17)6(14)5(3-13)19-7(10)4-2-12(18)9(16)11-8(4)15/h2,4-7,13-14,17H,3H2,1H3,(H,11,15,16)/t4?,5-,6-,7+,10-/m1/s1
InChIKeyOUORDOYJHDHPLO-IYHYOZPESA-N
XLogP-2.69
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 59796320
(3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 58959143
5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
CID 168992818
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 20810150
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 70685906
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
2-(hydroxymethyl)-4-methyl-6-methylsulfanyloxane-3,4,5-triol
CID 123565446
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one
CID 176536503
(3S,4R,5R,6R)-6-(hydroxymethyl)-4-[(2R,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 69474351
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione (CID 141276410) is 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1C1C=[N+]([O-])C(=O)NC1=O.
What is the InChIKey of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is OUORDOYJHDHPLO-IYHYOZPESA-N. The full InChI is InChI=1S/C10H14N2O7/c1-10(17)6(14)5(3-13)19-7(10)4-2-12(18)9(16)11-8(4)15/h2,4-7,13-14,17H,3H2,1H3,(H,11,15,16)/t4?,5-,6-,7+,10-/m1/s1.
What are the key properties of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione?
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 274.23 g/mol, XLogP of -2.69, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 141276410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).