[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C10H13ClN3O6P — CID 136842026

IUPAC[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N\NC(=O)CCl)c1O
InChIInChI=1S/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-
InChIKeyOAGSCQLAUXQUPN-PQMHYQBVSA-N
MW337.66 g/mol
LogP0.39
Rot. Bonds6

About [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 136842026) has the molecular formula C10H13ClN3O6P and a molecular weight of 337.66 g/mol. Its IUPAC name is [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID136842026
Molecular FormulaC10H13ClN3O6P
Molecular Weight337.66 g/mol
Exact Mass337.02
IUPAC Name[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N\NC(=O)CCl)c1O
InChIInChI=1S/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-
InChIKeyOAGSCQLAUXQUPN-PQMHYQBVSA-N
XLogP0.39
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136824451
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
CID 135539769
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135503663
[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate
CID 137349872
3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
CID 162052954
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652
3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid
CID 136883977
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 136842026) is [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(/C=N\NC(=O)CCl)c1O.
What is the InChIKey of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is OAGSCQLAUXQUPN-PQMHYQBVSA-N. The full InChI is InChI=1S/C10H13ClN3O6P/c1-6-10(16)8(4-13-14-9(15)2-11)7(3-12-6)5-20-21(17,18)19/h3-4,16H,2,5H2,1H3,(H,14,15)(H2,17,18,19)/b13-4-.
What are the key properties of [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 337.66 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 136842026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).