(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

C9H16N4O6 — CID 142450264

IUPAC(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILESC[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(N=[N+]=[N-])[C@@H]1N)C(=O)O
InChIInChI=1S/C9H16N4O6/c1-3(9(16)17)18-7-5(10)8(12-13-11)19-4(2-14)6(7)15/h3-8,14-15H,2,10H2,1H3,(H,16,17)/t3-,4-,5-,6-,7-,8?/m1/s1
InChIKeyGMKYPXRNTSMNLB-CEJORLAHSA-N
MW276.25 g/mol
LogP-1.44
Rot. Bonds5

About (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 142450264) has the molecular formula C9H16N4O6 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
PubChem CID142450264
Molecular FormulaC9H16N4O6
Molecular Weight276.25 g/mol
Exact Mass276.11
IUPAC Name(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILESC[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(N=[N+]=[N-])[C@@H]1N)C(=O)O
InChIInChI=1S/C9H16N4O6/c1-3(9(16)17)18-7-5(10)8(12-13-11)19-4(2-14)6(7)15/h3-8,14-15H,2,10H2,1H3,(H,16,17)/t3-,4-,5-,6-,7-,8?/m1/s1
InChIKeyGMKYPXRNTSMNLB-CEJORLAHSA-N
XLogP-1.44
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-[(2S,3S,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 126968561
2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid
CID 174646843
2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
CID 156963527
(2R,3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124746214
(2R,3R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140539179
N-[(2S,3R,4R,5S,6S)-2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11919003
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
N-[(2R,4R,5S)-2-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 123355591
(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
CID 70914870
(2R,3S,4R,5R,6R)-6-azido-2-(hydroxymethyl)-5-(propan-2-ylideneamino)oxane-3,4-diol
CID 131844505

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (CID 142450264) is (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(N=[N+]=[N-])[C@@H]1N)C(=O)O.
What is the InChIKey of (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The InChIKey is GMKYPXRNTSMNLB-CEJORLAHSA-N. The full InChI is InChI=1S/C9H16N4O6/c1-3(9(16)17)18-7-5(10)8(12-13-11)19-4(2-14)6(7)15/h3-8,14-15H,2,10H2,1H3,(H,16,17)/t3-,4-,5-,6-,7-,8?/m1/s1.
What are the key properties of (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
(2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 276.25 g/mol, XLogP of -1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,4R,5S,6R)-3-amino-2-azido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 142450264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).