2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one

C9H13N3O6 — CID 171762986

IUPAC2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one
SMILESCOc1cnn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1
InChIInChI=1S/C9H13N3O6/c1-17-5-2-10-12(9(16)11-5)8-7(15)6(14)4(3-13)18-8/h2,4,6-8,13-15H,3H2,1H3/t4-,6+,7?,8-/m1/s1
InChIKeyJVXQJDKQQZZTDE-JDNPWWSISA-N
MW259.22 g/mol
LogP-2.74
Rot. Bonds3

About 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one

2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one (PubChem CID 171762986) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one
PubChem CID171762986
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one
SMILESCOc1cnn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1
InChIInChI=1S/C9H13N3O6/c1-17-5-2-10-12(9(16)11-5)8-7(15)6(14)4(3-13)18-8/h2,4,6-8,13-15H,3H2,1H3/t4-,6+,7?,8-/m1/s1
InChIKeyJVXQJDKQQZZTDE-JDNPWWSISA-N
XLogP-2.74
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxyamino)-1,2,4-triazin-3-one
CID 137221145
2-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 171699369
2-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 7200516
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
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
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-e][1,2,4]triazin-6-one
CID 102168841
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136663942
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135407110
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one?
The IUPAC name of 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one (CID 171762986) is 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one?
The canonical SMILES for 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one is COc1cnn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1.
What is the InChIKey of 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one?
The InChIKey is JVXQJDKQQZZTDE-JDNPWWSISA-N. The full InChI is InChI=1S/C9H13N3O6/c1-17-5-2-10-12(9(16)11-5)8-7(15)6(14)4(3-13)18-8/h2,4,6-8,13-15H,3H2,1H3/t4-,6+,7?,8-/m1/s1.
What are the key properties of 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one?
2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one has a molecular weight of 259.22 g/mol, XLogP of -2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxy-1,2,4-triazin-3-one is sourced from PubChem (CID 171762986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).