5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid

C9H14N6O6 — CID 166813992

IUPAC5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(N=[N+]=[N-])C(O)C1OC(O)(C(=O)O)CC(O)C1N=[N+]=[N-]
InChIInChI=1S/C9H14N6O6/c1-3(12-14-10)6(17)7-5(13-15-11)4(16)2-9(20,21-7)8(18)19/h3-7,16-17,20H,2H2,1H3,(H,18,19)
InChIKeyDPBAPCUBUKZMEA-UHFFFAOYSA-N
MW302.25 g/mol
LogP-0.35
Rot. Bonds5

About 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid

5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 166813992) has the molecular formula C9H14N6O6 and a molecular weight of 302.25 g/mol. Its IUPAC name is 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID166813992
Molecular FormulaC9H14N6O6
Molecular Weight302.25 g/mol
Exact Mass302.10
IUPAC Name5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(N=[N+]=[N-])C(O)C1OC(O)(C(=O)O)CC(O)C1N=[N+]=[N-]
InChIInChI=1S/C9H14N6O6/c1-3(12-14-10)6(17)7-5(13-15-11)4(16)2-9(20,21-7)8(18)19/h3-7,16-17,20H,2H2,1H3,(H,18,19)
InChIKeyDPBAPCUBUKZMEA-UHFFFAOYSA-N
XLogP-0.35
TPSA204.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 5-0.35
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

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-azido-1,2,3-trihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 118610986
CID 59879035
CID 59879035
sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
CID 102060492
(5R)-5-amino-6-[(1R,2R)-1,2-dihydroxybutyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 121291182
2,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 59559143
(2R,4R)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 90463777
(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 101103890
(4R,5R)-5-[(1R)-2-(dipropylamino)-1-hydroxy-2-oxoethyl]-2,4-dihydroxyoxolane-2-carboxylic acid
CID 11185811
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696

Frequently Asked Questions

What is the IUPAC name of 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid (CID 166813992) is 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid is CC(N=[N+]=[N-])C(O)C1OC(O)(C(=O)O)CC(O)C1N=[N+]=[N-].
What is the InChIKey of 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is DPBAPCUBUKZMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O6/c1-3(12-14-10)6(17)7-5(13-15-11)4(16)2-9(20,21-7)8(18)19/h3-7,16-17,20H,2H2,1H3,(H,18,19).
What are the key properties of 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-6-(2-azido-1-hydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166813992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).