acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione

C14H23N3O12 — CID 23617674

IUPACacetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C8H11N3O6.3C2H4O2/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11;3*1-2(3)4/h1,3,5-7,12,14-15H,2H2,(H,10,13,16);3*1H3,(H,3,4)/t3-,5-,6-,7-;;;/m1.../s1
InChIKeyLCKBYSISQDVPCA-PMYVZRQLSA-N
MW425.35 g/mol
LogP-3.18
Rot. Bonds2

About acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione

acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 23617674) has the molecular formula C14H23N3O12 and a molecular weight of 425.35 g/mol. Its IUPAC name is acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Nameacetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID23617674
Molecular FormulaC14H23N3O12
Molecular Weight425.35 g/mol
Exact Mass425.13
IUPAC Nameacetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C8H11N3O6.3C2H4O2/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11;3*1-2(3)4/h1,3,5-7,12,14-15H,2H2,(H,10,13,16);3*1H3,(H,3,4)/t3-,5-,6-,7-;;;/m1.../s1
InChIKeyLCKBYSISQDVPCA-PMYVZRQLSA-N
XLogP-3.18
TPSA249.57 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500425.35
LogP ≤ 5-3.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione
CID 174013889
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507
[[(2S,3S,4S,5S)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 98574157
[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
CID 102504484
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135415643
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (CID 23617674) is acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is CC(=O)O.CC(=O)O.CC(=O)O.O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is LCKBYSISQDVPCA-PMYVZRQLSA-N. The full InChI is InChI=1S/C8H11N3O6.3C2H4O2/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11;3*1-2(3)4/h1,3,5-7,12,14-15H,2H2,(H,10,13,16);3*1H3,(H,3,4)/t3-,5-,6-,7-;;;/m1.../s1.
What are the key properties of acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 425.35 g/mol, XLogP of -3.18, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 23617674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).