[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate

C19H31N2O6P — CID 137349872

IUPAC[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate
SMILESCCCCCCCCCC(=O)C/N=C/c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+
InChIKeyNFGPSQDCIMWBHR-DEDYPNTBSA-N
MW414.44 g/mol
LogP3.83
Rot. Bonds14

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

[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 137349872) has the molecular formula C19H31N2O6P and a molecular weight of 414.44 g/mol. Its IUPAC name is [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID137349872
Molecular FormulaC19H31N2O6P
Molecular Weight414.44 g/mol
Exact Mass414.19
IUPAC Name[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate
SMILESCCCCCCCCCC(=O)C/N=C/c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+
InChIKeyNFGPSQDCIMWBHR-DEDYPNTBSA-N
XLogP3.83
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136842026
copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
CID 135539769
4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 90271622
4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate
CID 102084845
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135503663
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
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 18698996
2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid
CID 159678607

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate (CID 137349872) is [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate is CCCCCCCCCC(=O)C/N=C/c1c(COP(=O)(O)O)cnc(C)c1O.
What is the InChIKey of [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is NFGPSQDCIMWBHR-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+.
What are the key properties of [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate?
[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 414.44 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 137349872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).