(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H17N3O7 — CID 156613834

IUPAC(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1nc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)cc1-c1ccncc1
InChIInChI=1S/C18H17N3O7/c1-8-11(9-2-4-20-5-3-9)6-10(7-19)16(21-8)28-18-14(24)12(22)13(23)15(27-18)17(25)26/h2-6,12-15,18,22-24H,1H3,(H,25,26)/t12-,13-,14+,15-,18-/m0/s1
InChIKeyGHJUURNRRGKYNV-GLRLOKQVSA-N
MW387.35 g/mol
LogP-0.41
Rot. Bonds4

About (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156613834) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID156613834
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1nc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)cc1-c1ccncc1
InChIInChI=1S/C18H17N3O7/c1-8-11(9-2-4-20-5-3-9)6-10(7-19)16(21-8)28-18-14(24)12(22)13(23)15(27-18)17(25)26/h2-6,12-15,18,22-24H,1H3,(H,25,26)/t12-,13-,14+,15-,18-/m0/s1
InChIKeyGHJUURNRRGKYNV-GLRLOKQVSA-N
XLogP-0.41
TPSA166.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156613834) is (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1nc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C#N)cc1-c1ccncc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GHJUURNRRGKYNV-GLRLOKQVSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-8-11(9-2-4-20-5-3-9)6-10(7-19)16(21-8)28-18-14(24)12(22)13(23)15(27-18)17(25)26/h2-6,12-15,18,22-24H,1H3,(H,25,26)/t12-,13-,14+,15-,18-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).