(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol

C15H18IN3O5S — CID 86579610

IUPAC(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@@H]1OC(SCc2nnn(-c3ccccc3)c2I)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18IN3O5S/c16-14-9(17-18-19(14)8-4-2-1-3-5-8)7-25-15-13(23)12(22)11(21)10(6-20)24-15/h1-5,10-13,15,20-23H,6-7H2/t10-,11+,12+,13-,15?/m0/s1
InChIKeyHRLSOGQEXMJRQU-VJDSNFAGSA-N
MW479.30 g/mol
LogP-0.09
Rot. Bonds5

About (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol

(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol (PubChem CID 86579610) has the molecular formula C15H18IN3O5S and a molecular weight of 479.30 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
PubChem CID86579610
Molecular FormulaC15H18IN3O5S
Molecular Weight479.30 g/mol
Exact Mass479.00
IUPAC Name(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@@H]1OC(SCc2nnn(-c3ccccc3)c2I)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18IN3O5S/c16-14-9(17-18-19(14)8-4-2-1-3-5-8)7-25-15-13(23)12(22)11(21)10(6-20)24-15/h1-5,10-13,15,20-23H,6-7H2/t10-,11+,12+,13-,15?/m0/s1
InChIKeyHRLSOGQEXMJRQU-VJDSNFAGSA-N
XLogP-0.09
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol (CID 86579610) is (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol is OC[C@@H]1OC(SCc2nnn(-c3ccccc3)c2I)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
The InChIKey is HRLSOGQEXMJRQU-VJDSNFAGSA-N. The full InChI is InChI=1S/C15H18IN3O5S/c16-14-9(17-18-19(14)8-4-2-1-3-5-8)7-25-15-13(23)12(22)11(21)10(6-20)24-15/h1-5,10-13,15,20-23H,6-7H2/t10-,11+,12+,13-,15?/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol has a molecular weight of 479.30 g/mol, XLogP of -0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol is sourced from PubChem (CID 86579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).