[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate

C10H15N3O10S2 — CID 102504484

IUPAC[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@@H](CO)O[C@H]1n1ncc(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O10S2/c1-24(17,18)22-7-5(4-14)21-9(8(7)23-25(2,19)20)13-10(16)12-6(15)3-11-13/h3,5,7-9,14H,4H2,1-2H3,(H,12,15,16)/t5-,7-,8-,9-/m1/s1
InChIKeyLRHSFVQXZYEVIG-ZOQUXTDFSA-N
MW401.38 g/mol
LogP-3.49
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate

[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate (PubChem CID 102504484) has the molecular formula C10H15N3O10S2 and a molecular weight of 401.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
PubChem CID102504484
Molecular FormulaC10H15N3O10S2
Molecular Weight401.38 g/mol
Exact Mass401.02
IUPAC Name[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@@H](CO)O[C@H]1n1ncc(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O10S2/c1-24(17,18)22-7-5(4-14)21-9(8(7)23-25(2,19)20)13-10(16)12-6(15)3-11-13/h3,5,7-9,14H,4H2,1-2H3,(H,12,15,16)/t5-,7-,8-,9-/m1/s1
InChIKeyLRHSFVQXZYEVIG-ZOQUXTDFSA-N
XLogP-3.49
TPSA183.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 5-3.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate with MolForge

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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-[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
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
2-[(4R)-5-hydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-4-yl]-1,2,4-triazine-3,5-dione
CID 174013889
[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87409732
[[(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
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(2R,3R,4R,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87408819
N,N-bis(2-chloroethyl)-[[3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy]phosphonamidic acid
CID 53431035
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate (CID 102504484) is [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@@H](CO)O[C@H]1n1ncc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate?
The InChIKey is LRHSFVQXZYEVIG-ZOQUXTDFSA-N. The full InChI is InChI=1S/C10H15N3O10S2/c1-24(17,18)22-7-5(4-14)21-9(8(7)23-25(2,19)20)13-10(16)12-6(15)3-11-13/h3,5,7-9,14H,4H2,1-2H3,(H,12,15,16)/t5-,7-,8-,9-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate?
[(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate has a molecular weight of 401.38 g/mol, XLogP of -3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-(hydroxymethyl)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate is sourced from PubChem (CID 102504484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).