(2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid

C12H15N3O7 — CID 51404023

IUPAC(2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid
SMILESO=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O)c1ccncc1
InChIInChI=1S/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/b14-5-/t7-,8-,9-,10-/m0/s1
InChIKeyWREFPPXAWHSISP-ZQZVOTCWSA-N
MW313.27 g/mol
LogP-2.67
Rot. Bonds7

About (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid

(2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid (PubChem CID 51404023) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid
PubChem CID51404023
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid
SMILESO=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O)c1ccncc1
InChIInChI=1S/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/b14-5-/t7-,8-,9-,10-/m0/s1
InChIKeyWREFPPXAWHSISP-ZQZVOTCWSA-N
XLogP-2.67
TPSA172.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid with MolForge

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Related Compounds

N-[(Z)-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexylidene]amino]benzamide
CID 7350448
N-(prop-2-enylideneamino)pyridine-4-carboxamide
CID 141269925
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(Z)-propylideneamino]pyridine-4-carboxamide
CID 6119038
2,3-dihydroxybutanedioic acid;dipyridin-4-ylmethanone
CID 162307766
N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 21204570
N-[(E)-3-aminopropylideneamino]pyridine-4-carboxamide
CID 58684890
N-[(E)-(2,4-difluorophenyl)methylideneamino]pyridine-4-carboxamide
CID 6902849
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
4-ethoxy-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 20844228
(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid
CID 10640063
N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid?
The IUPAC name of (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid (CID 51404023) is (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid.
What is the SMILES notation for (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid?
The canonical SMILES for (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid is O=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O)c1ccncc1.
What is the InChIKey of (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid?
The InChIKey is WREFPPXAWHSISP-ZQZVOTCWSA-N. The full InChI is InChI=1S/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/b14-5-/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid?
(2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid has a molecular weight of 313.27 g/mol, XLogP of -2.67, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6Z)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid is sourced from PubChem (CID 51404023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).