[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate

C21H23N3O11S — CID 134612085

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)n2sc3ncccc3c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H23N3O11S/c1-9(25)31-8-14-16(32-10(2)26)17(33-11(3)27)15(20(35-14)34-12(4)28)23-21(30)24-19(29)13-6-5-7-22-18(13)36-24/h5-7,14-17,20H,8H2,1-4H3,(H,23,30)/t14-,15-,16-,17-,20-/m1/s1
InChIKeyADDWMWKLLNGJNR-FLXNRXMOSA-N
MW525.49 g/mol
LogP0.10
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate (PubChem CID 134612085) has the molecular formula C21H23N3O11S and a molecular weight of 525.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate
PubChem CID134612085
Molecular FormulaC21H23N3O11S
Molecular Weight525.49 g/mol
Exact Mass525.11
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)n2sc3ncccc3c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H23N3O11S/c1-9(25)31-8-14-16(32-10(2)26)17(33-11(3)27)15(20(35-14)34-12(4)28)23-21(30)24-19(29)13-6-5-7-22-18(13)36-24/h5-7,14-17,20H,8H2,1-4H3,(H,23,30)/t14-,15-,16-,17-,20-/m1/s1
InChIKeyADDWMWKLLNGJNR-FLXNRXMOSA-N
XLogP0.10
TPSA178.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate (CID 134612085) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)n2sc3ncccc3c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is ADDWMWKLLNGJNR-FLXNRXMOSA-N. The full InChI is InChI=1S/C21H23N3O11S/c1-9(25)31-8-14-16(32-10(2)26)17(33-11(3)27)15(20(35-14)34-12(4)28)23-21(30)24-19(29)13-6-5-7-22-18(13)36-24/h5-7,14-17,20H,8H2,1-4H3,(H,23,30)/t14-,15-,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 525.49 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carbonyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134612085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).