(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol

C12H14N2O6S — CID 45273313

IUPAC(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
SMILESOC[C@H]1O[C@@]2(ON=C(c3ccncc3)S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14N2O6S/c15-5-7-8(16)9(17)10(18)12(19-7)20-14-11(21-12)6-1-3-13-4-2-6/h1-4,7-10,15-18H,5H2/t7-,8-,9+,10-,12-/m1/s1
InChIKeyHLUXCJKYUBPJHJ-WSOSLHDDSA-N
MW314.32 g/mol
LogP-1.37
Rot. Bonds2

About (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol

(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol (PubChem CID 45273313) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
PubChem CID45273313
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
SMILESOC[C@H]1O[C@@]2(ON=C(c3ccncc3)S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14N2O6S/c15-5-7-8(16)9(17)10(18)12(19-7)20-14-11(21-12)6-1-3-13-4-2-6/h1-4,7-10,15-18H,5H2/t7-,8-,9+,10-,12-/m1/s1
InChIKeyHLUXCJKYUBPJHJ-WSOSLHDDSA-N
XLogP-1.37
TPSA124.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol (CID 45273313) is (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol is OC[C@H]1O[C@@]2(ON=C(c3ccncc3)S2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
The InChIKey is HLUXCJKYUBPJHJ-WSOSLHDDSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-5-7-8(16)9(17)10(18)12(19-7)20-14-11(21-12)6-1-3-13-4-2-6/h1-4,7-10,15-18H,5H2/t7-,8-,9+,10-,12-/m1/s1.
What are the key properties of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol has a molecular weight of 314.32 g/mol, XLogP of -1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-pyridin-4-yl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol is sourced from PubChem (CID 45273313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).