(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid

C5H7N3O5 — CID 90744967

IUPAC(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid
SMILES[N-]=[N+]=N[C@@H]1[C@@H](C(=O)O)OC(O)[C@@H]1O
InChIInChI=1S/C5H7N3O5/c6-8-7-1-2(9)5(12)13-3(1)4(10)11/h1-3,5,9,12H,(H,10,11)/t1-,2+,3-,5?/m0/s1
InChIKeyJJSSXOWHHXHCTN-VLIATHEQSA-N
MW189.13 g/mol
LogP-1.17
Rot. Bonds2

About (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid

(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid (PubChem CID 90744967) has the molecular formula C5H7N3O5 and a molecular weight of 189.13 g/mol. Its IUPAC name is (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid
PubChem CID90744967
Molecular FormulaC5H7N3O5
Molecular Weight189.13 g/mol
Exact Mass189.04
IUPAC Name(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid
SMILES[N-]=[N+]=N[C@@H]1[C@@H](C(=O)O)OC(O)[C@@H]1O
InChIInChI=1S/C5H7N3O5/c6-8-7-1-2(9)5(12)13-3(1)4(10)11/h1-3,5,9,12H,(H,10,11)/t1-,2+,3-,5?/m0/s1
InChIKeyJJSSXOWHHXHCTN-VLIATHEQSA-N
XLogP-1.17
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R)-5-azido-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 71313570
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
4-azido-6-(hydroxymethyl)oxane-2,3,5-triol
CID 12775534
(2S,3R,4R,5S,6S)-4-azido-6-(azidomethyl)oxane-2,3,5-triol
CID 124636003
(2S,3S,4R)-3-azido-4-hydroxy-5-methoxy-N-methyloxolane-2-carboxamide
CID 155490214
(3S,4R,5S,6R)-3,4-diazido-6-(hydroxymethyl)oxane-2,5-diol
CID 10466374
(2S,4S,5R,6S)-3-amino-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 129100402
(2S,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxane-2-carboxylic acid
CID 129099905
(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid
CID 101411138
(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid (CID 90744967) is (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid is [N-]=[N+]=N[C@@H]1[C@@H](C(=O)O)OC(O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid?
The InChIKey is JJSSXOWHHXHCTN-VLIATHEQSA-N. The full InChI is InChI=1S/C5H7N3O5/c6-8-7-1-2(9)5(12)13-3(1)4(10)11/h1-3,5,9,12H,(H,10,11)/t1-,2+,3-,5?/m0/s1.
What are the key properties of (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid?
(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 189.13 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 90744967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).