(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol

C13H23ClN4O5S — CID 171611936

IUPAC(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol
SMILESCNCCOCCOC[C@H]1OC[C@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H23ClN4O5S/c1-15-2-3-21-4-5-22-7-9-11(20)10(19)8(6-23-9)16-13-17-12(14)18-24-13/h8-11,15,19-20H,2-7H2,1H3,(H,16,17,18)/t8-,9+,10+,11-/m0/s1
InChIKeyYNUZLGIYSZZWPG-ZDCRXTMVSA-N
MW382.87 g/mol
LogP-0.65
Rot. Bonds10

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

(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol (PubChem CID 171611936) has the molecular formula C13H23ClN4O5S and a molecular weight of 382.87 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol
PubChem CID171611936
Molecular FormulaC13H23ClN4O5S
Molecular Weight382.87 g/mol
Exact Mass382.11
IUPAC Name(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol
SMILESCNCCOCCOC[C@H]1OC[C@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H23ClN4O5S/c1-15-2-3-21-4-5-22-7-9-11(20)10(19)8(6-23-9)16-13-17-12(14)18-24-13/h8-11,15,19-20H,2-7H2,1H3,(H,16,17,18)/t8-,9+,10+,11-/m0/s1
InChIKeyYNUZLGIYSZZWPG-ZDCRXTMVSA-N
XLogP-0.65
TPSA117.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol (CID 171611936) is (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol is CNCCOCCOC[C@H]1OC[C@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol?
The InChIKey is YNUZLGIYSZZWPG-ZDCRXTMVSA-N. The full InChI is InChI=1S/C13H23ClN4O5S/c1-15-2-3-21-4-5-22-7-9-11(20)10(19)8(6-23-9)16-13-17-12(14)18-24-13/h8-11,15,19-20H,2-7H2,1H3,(H,16,17,18)/t8-,9+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol has a molecular weight of 382.87 g/mol, XLogP of -0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol is sourced from PubChem (CID 171611936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).