(1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C9H13N3O4S — CID 167408789

IUPAC(1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@@H](O1)[C@@H](Nc1cnsn1)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H13N3O4S/c1-9-3-15-8(16-9)5(6(13)7(9)14)11-4-2-10-17-12-4/h2,5-8,13-14H,3H2,1H3,(H,11,12)/t5-,6+,7+,8-,9-/m0/s1
InChIKeyMSIFOEPQHHWLPP-ABRLLLAPSA-N
MW259.29 g/mol
LogP-0.81
Rot. Bonds2

About (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167408789) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167408789
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@@H](O1)[C@@H](Nc1cnsn1)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H13N3O4S/c1-9-3-15-8(16-9)5(6(13)7(9)14)11-4-2-10-17-12-4/h2,5-8,13-14H,3H2,1H3,(H,11,12)/t5-,6+,7+,8-,9-/m0/s1
InChIKeyMSIFOEPQHHWLPP-ABRLLLAPSA-N
XLogP-0.81
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167408789) is (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C[C@@]12CO[C@@H](O1)[C@@H](Nc1cnsn1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is MSIFOEPQHHWLPP-ABRLLLAPSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-9-3-15-8(16-9)5(6(13)7(9)14)11-4-2-10-17-12-4/h2,5-8,13-14H,3H2,1H3,(H,11,12)/t5-,6+,7+,8-,9-/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 259.29 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S)-1-methyl-4-(1,2,5-thiadiazol-3-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167408789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).