(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H22F2N4O8 — CID 118933907

IUPAC(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCOCc1cnnn1[C@H]1C(F)C(F)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C15H22F2N4O8/c1-6(23)19-9-10(21-7(5-28-2)3-18-20-21)13(16)15(17,14(26)27)29-12(9)11(25)8(24)4-22/h3,8-13,22,24-25H,4-5H2,1-2H3,(H,19,23)(H,26,27)/t8-,9-,10-,11-,12-,13?,15?/m1/s1
InChIKeyXLJDJYAYQLFNKZ-XVQKKSMCSA-N
MW424.36 g/mol
LogP-2.33
Rot. Bonds8

About (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 118933907) has the molecular formula C15H22F2N4O8 and a molecular weight of 424.36 g/mol. Its IUPAC name is (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID118933907
Molecular FormulaC15H22F2N4O8
Molecular Weight424.36 g/mol
Exact Mass424.14
IUPAC Name(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCOCc1cnnn1[C@H]1C(F)C(F)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C15H22F2N4O8/c1-6(23)19-9-10(21-7(5-28-2)3-18-20-21)13(16)15(17,14(26)27)29-12(9)11(25)8(24)4-22/h3,8-13,22,24-25H,4-5H2,1-2H3,(H,19,23)(H,26,27)/t8-,9-,10-,11-,12-,13?,15?/m1/s1
InChIKeyXLJDJYAYQLFNKZ-XVQKKSMCSA-N
XLogP-2.33
TPSA176.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(4R,5R,6R)-5-acetamido-4-(4,5-diphenyltriazol-1-yl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118933908
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 131998063
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736922
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 118933907) is (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is COCc1cnnn1[C@H]1C(F)C(F)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O.
What is the InChIKey of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is XLJDJYAYQLFNKZ-XVQKKSMCSA-N. The full InChI is InChI=1S/C15H22F2N4O8/c1-6(23)19-9-10(21-7(5-28-2)3-18-20-21)13(16)15(17,14(26)27)29-12(9)11(25)8(24)4-22/h3,8-13,22,24-25H,4-5H2,1-2H3,(H,19,23)(H,26,27)/t8-,9-,10-,11-,12-,13?,15?/m1/s1.
What are the key properties of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 424.36 g/mol, XLogP of -2.33, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 118933907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).