(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

C9H13ClN6O4S — CID 167222144

IUPAC(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=NC[C@@]1(CO)OCC(Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H13ClN6O4S/c10-7-14-8(21-15-7)13-4-1-20-9(3-17,2-12-16-11)6(19)5(4)18/h4-6,17-19H,1-3H2,(H,13,14,15)/t4?,5-,6-,9+/m1/s1
InChIKeyJHDKHJPCPUDMAP-ZJZAEWJNSA-N
MW336.76 g/mol
LogP-0.23
Rot. Bonds5

About (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 167222144) has the molecular formula C9H13ClN6O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID167222144
Molecular FormulaC9H13ClN6O4S
Molecular Weight336.76 g/mol
Exact Mass336.04
IUPAC Name(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=NC[C@@]1(CO)OCC(Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H13ClN6O4S/c10-7-14-8(21-15-7)13-4-1-20-9(3-17,2-12-16-11)6(19)5(4)18/h4-6,17-19H,1-3H2,(H,13,14,15)/t4?,5-,6-,9+/m1/s1
InChIKeyJHDKHJPCPUDMAP-ZJZAEWJNSA-N
XLogP-0.23
TPSA156.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 167222144) is (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is [N-]=[N+]=NC[C@@]1(CO)OCC(Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is JHDKHJPCPUDMAP-ZJZAEWJNSA-N. The full InChI is InChI=1S/C9H13ClN6O4S/c10-7-14-8(21-15-7)13-4-1-20-9(3-17,2-12-16-11)6(19)5(4)18/h4-6,17-19H,1-3H2,(H,13,14,15)/t4?,5-,6-,9+/m1/s1.
What are the key properties of (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 336.76 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 167222144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).