(2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C13H23NO8S — CID 23242146

IUPAC(2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCS[C@]1(C(=O)[O-])C[C@H](OC(C)=O)[C@@H]([NH3+])[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C13H23NO8S/c1-3-23-13(12(19)20)4-8(21-6(2)16)9(14)11(22-13)10(18)7(17)5-15/h7-11,15,17-18H,3-5,14H2,1-2H3,(H,19,20)/t7-,8+,9-,10-,11-,13+/m1/s1
InChIKeyHCQFTNBPZLOBEU-XAGGSGLKSA-N
MW353.39 g/mol
LogP-3.77
Rot. Bonds7

About (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

(2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 23242146) has the molecular formula C13H23NO8S and a molecular weight of 353.39 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID23242146
Molecular FormulaC13H23NO8S
Molecular Weight353.39 g/mol
Exact Mass353.11
IUPAC Name(2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCS[C@]1(C(=O)[O-])C[C@H](OC(C)=O)[C@@H]([NH3+])[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C13H23NO8S/c1-3-23-13(12(19)20)4-8(21-6(2)16)9(14)11(22-13)10(18)7(17)5-15/h7-11,15,17-18H,3-5,14H2,1-2H3,(H,19,20)/t7-,8+,9-,10-,11-,13+/m1/s1
InChIKeyHCQFTNBPZLOBEU-XAGGSGLKSA-N
XLogP-3.77
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 5-3.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 23242146) is (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CCS[C@]1(C(=O)[O-])C[C@H](OC(C)=O)[C@@H]([NH3+])[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is HCQFTNBPZLOBEU-XAGGSGLKSA-N. The full InChI is InChI=1S/C13H23NO8S/c1-3-23-13(12(19)20)4-8(21-6(2)16)9(14)11(22-13)10(18)7(17)5-15/h7-11,15,17-18H,3-5,14H2,1-2H3,(H,19,20)/t7-,8+,9-,10-,11-,13+/m1/s1.
What are the key properties of (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
(2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 353.39 g/mol, XLogP of -3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4-acetyloxy-5-azaniumyl-2-ethylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 23242146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).