(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile

C7H10N4O5 — CID 100962429

IUPAC(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile
SMILESN#C[C@]1(N=[N+]=[N-])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H10N4O5/c8-2-7(10-11-9)6(15)5(14)4(13)3(1-12)16-7/h3-6,12-15H,1H2/t3-,4+,5+,6-,7+/m1/s1
InChIKeyWQKGLDQIEBDLIC-PZRMXXKTSA-N
MW230.18 g/mol
LogP-2.01
Rot. Bonds2

About (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile

(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile (PubChem CID 100962429) has the molecular formula C7H10N4O5 and a molecular weight of 230.18 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile
PubChem CID100962429
Molecular FormulaC7H10N4O5
Molecular Weight230.18 g/mol
Exact Mass230.07
IUPAC Name(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile
SMILESN#C[C@]1(N=[N+]=[N-])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H10N4O5/c8-2-7(10-11-9)6(15)5(14)4(13)3(1-12)16-7/h3-6,12-15H,1H2/t3-,4+,5+,6-,7+/m1/s1
InChIKeyWQKGLDQIEBDLIC-PZRMXXKTSA-N
XLogP-2.01
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-2.01
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,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile
CID 100962432
methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 11694592
(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 164603128
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
(3R,4S,5R,6R)-3-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175255242
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-phosphanyloxane-2,3,4,5-tetrol
CID 141114206
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(2S,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile?
The IUPAC name of (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile (CID 100962429) is (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile is N#C[C@]1(N=[N+]=[N-])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile?
The InChIKey is WQKGLDQIEBDLIC-PZRMXXKTSA-N. The full InChI is InChI=1S/C7H10N4O5/c8-2-7(10-11-9)6(15)5(14)4(13)3(1-12)16-7/h3-6,12-15H,1H2/t3-,4+,5+,6-,7+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile?
(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile has a molecular weight of 230.18 g/mol, XLogP of -2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile is sourced from PubChem (CID 100962429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).