(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol

C14H22N2O7 — CID 136703461

IUPAC(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
SMILESCc1ncc(CO)c(/C=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1O
InChIInChI=1S/C14H22N2O7/c1-7-12(21)9(8(5-17)2-16-7)3-15-4-10(19)13(22)14(23)11(20)6-18/h2-3,10-11,13-14,17-23H,4-6H2,1H3/b15-3+/t10-,11+,13+,14+/m0/s1
InChIKeyAOQXWPFNEROSNE-OADOLLEMSA-N
MW330.34 g/mol
LogP-2.56
Rot. Bonds8

About (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol (PubChem CID 136703461) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
PubChem CID136703461
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
SMILESCc1ncc(CO)c(/C=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1O
InChIInChI=1S/C14H22N2O7/c1-7-12(21)9(8(5-17)2-16-7)3-15-4-10(19)13(22)14(23)11(20)6-18/h2-3,10-11,13-14,17-23H,4-6H2,1H3/b15-3+/t10-,11+,13+,14+/m0/s1
InChIKeyAOQXWPFNEROSNE-OADOLLEMSA-N
XLogP-2.56
TPSA166.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.34
LogP ≤ 5-2.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828528
5-(hydroxymethyl)-4-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828702
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
5-(hydroxymethyl)-2-methyl-4-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828888
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828836
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521
5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
CID 135828679
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid
CID 136825834
5-(hydroxymethyl)-2-methyl-4-[[(1S)-1-naphthalen-2-ylethyl]iminomethyl]pyridin-3-ol
CID 135828831
4-[[4-[(dimethylamino)methyl]phenyl]methyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135829045

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol (CID 136703461) is (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol is Cc1ncc(CO)c(/C=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1O.
What is the InChIKey of (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol?
The InChIKey is AOQXWPFNEROSNE-OADOLLEMSA-N. The full InChI is InChI=1S/C14H22N2O7/c1-7-12(21)9(8(5-17)2-16-7)3-15-4-10(19)13(22)14(23)11(20)6-18/h2-3,10-11,13-14,17-23H,4-6H2,1H3/b15-3+/t10-,11+,13+,14+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol has a molecular weight of 330.34 g/mol, XLogP of -2.56, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 136703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).