(2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile

C6H8N4O4 — CID 100962432

IUPAC(2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile
SMILESN#C[C@]1(N=[N+]=[N-])OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H8N4O4/c7-2-6(9-10-8)5(13)4(12)3(11)1-14-6/h3-5,11-13H,1H2/t3-,4-,5+,6+/m1/s1
InChIKeyWLWDHHOMGXEGAG-ZXXMMSQZSA-N
MW200.15 g/mol
LogP-1.37
Rot. Bonds1

About (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile

(2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile (PubChem CID 100962432) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile
PubChem CID100962432
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name(2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile
SMILESN#C[C@]1(N=[N+]=[N-])OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H8N4O4/c7-2-6(9-10-8)5(13)4(12)3(11)1-14-6/h3-5,11-13H,1H2/t3-,4-,5+,6+/m1/s1
InChIKeyWLWDHHOMGXEGAG-ZXXMMSQZSA-N
XLogP-1.37
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile?
The IUPAC name of (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile (CID 100962432) is (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile.
What is the SMILES notation for (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile?
The canonical SMILES for (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile is N#C[C@]1(N=[N+]=[N-])OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile?
The InChIKey is WLWDHHOMGXEGAG-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H8N4O4/c7-2-6(9-10-8)5(13)4(12)3(11)1-14-6/h3-5,11-13H,1H2/t3-,4-,5+,6+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile?
(2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile has a molecular weight of 200.15 g/mol, XLogP of -1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-azido-3,4,5-trihydroxyoxane-2-carbonitrile is sourced from PubChem (CID 100962432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).