(3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol

C15H21ClN6O5 — CID 176652093

About (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol

(3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol (PubChem CID 176652093) has the molecular formula C15H21ClN6O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol
• PubChem CID: 176652093
• Molecular Formula: C15H21ClN6O5
• Molecular Weight: 400.82 g/mol
• Exact Mass: 400.13
• IUPAC Name: (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol
• SMILES: OCC1O[C@H](OCCCl)C(n2cc(CNc3cnccn3)nn2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H21ClN6O5/c16-1-4-26-15-12(14(25)13(24)10(8-23)27-15)22-7-9(20-21-22)5-19-11-6-17-2-3-18-11/h2-3,6-7,10,12-15,23-25H,1,4-5,8H2,(H,18,19)/t10?,12?,13-,14-,15+/m1/s1
• InChIKey: LYERYLNMDLAXHR-KWFJHTOBSA-N
• XLogP: -1.08
• TPSA: 147.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.82
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?

The IUPAC name of (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol (CID 176652093) is (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol.

What is the SMILES notation for (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?

The canonical SMILES for (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol is OCC1O[C@H](OCCCl)C(n2cc(CNc3cnccn3)nn2)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?

The InChIKey is LYERYLNMDLAXHR-KWFJHTOBSA-N. The full InChI is InChI=1S/C15H21ClN6O5/c16-1-4-26-15-12(14(25)13(24)10(8-23)27-15)22-7-9(20-21-22)5-19-11-6-17-2-3-18-11/h2-3,6-7,10,12-15,23-25H,1,4-5,8H2,(H,18,19)/t10?,12?,13-,14-,15+/m1/s1.

What are the key properties of (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?

(3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol has a molecular weight of 400.82 g/mol, XLogP of -1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 176652093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).