[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate

C17H21N3O11S — CID 42339832

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2n[nH]c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21N3O11S/c1-6(21)27-5-10-11(28-7(2)22)12(29-8(3)23)13(30-9(4)24)16(31-10)32-15-14(25)18-17(26)20-19-15/h10-13,16H,5H2,1-4H3,(H2,18,20,25,26)/t10-,11-,12+,13+,16-/m1/s1
InChIKeyPDDJQVOWAJDKPZ-XRMRDTNMSA-N
MW475.43 g/mol
LogP-1.37
Rot. Bonds7

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 42339832) has the molecular formula C17H21N3O11S and a molecular weight of 475.43 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate
PubChem CID42339832
Molecular FormulaC17H21N3O11S
Molecular Weight475.43 g/mol
Exact Mass475.09
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2n[nH]c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21N3O11S/c1-6(21)27-5-10-11(28-7(2)22)12(29-8(3)23)13(30-9(4)24)16(31-10)32-15-14(25)18-17(26)20-19-15/h10-13,16H,5H2,1-4H3,(H2,18,20,25,26)/t10-,11-,12+,13+,16-/m1/s1
InChIKeyPDDJQVOWAJDKPZ-XRMRDTNMSA-N
XLogP-1.37
TPSA193.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
CID 22340264
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 101469504
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 42339832) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2n[nH]c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is PDDJQVOWAJDKPZ-XRMRDTNMSA-N. The full InChI is InChI=1S/C17H21N3O11S/c1-6(21)27-5-10-11(28-7(2)22)12(29-8(3)23)13(30-9(4)24)16(31-10)32-15-14(25)18-17(26)20-19-15/h10-13,16H,5H2,1-4H3,(H2,18,20,25,26)/t10-,11-,12+,13+,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 475.43 g/mol, XLogP of -1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 42339832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).