(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial

C13H18NO8P — CID 72941846

IUPAC(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial
SMILESCc1ncc(COP(=O)(O)O)c(C=O)c1O.O=CCCCC=O
InChIInChI=1S/C8H10NO6P.C5H8O2/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;6-4-2-1-3-5-7/h2-3,11H,4H2,1H3,(H2,12,13,14);4-5H,1-3H2
InChIKeySKKYPUWZZNPUMG-UHFFFAOYSA-N
MW347.26 g/mol
LogP1.07
Rot. Bonds8

About (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial

(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial (PubChem CID 72941846) has the molecular formula C13H18NO8P and a molecular weight of 347.26 g/mol. Its IUPAC name is (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial.

Molecular Properties

Compound Name(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial
PubChem CID72941846
Molecular FormulaC13H18NO8P
Molecular Weight347.26 g/mol
Exact Mass347.08
IUPAC Name(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial
SMILESCc1ncc(COP(=O)(O)O)c(C=O)c1O.O=CCCCC=O
InChIInChI=1S/C8H10NO6P.C5H8O2/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;6-4-2-1-3-5-7/h2-3,11H,4H2,1H3,(H2,12,13,14);4-5H,1-3H2
InChIKeySKKYPUWZZNPUMG-UHFFFAOYSA-N
XLogP1.07
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial?
The IUPAC name of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial (CID 72941846) is (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial.
What is the SMILES notation for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial?
The canonical SMILES for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial is Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O=CCCCC=O.
What is the InChIKey of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial?
The InChIKey is SKKYPUWZZNPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO6P.C5H8O2/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;6-4-2-1-3-5-7/h2-3,11H,4H2,1H3,(H2,12,13,14);4-5H,1-3H2.
What are the key properties of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial?
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial has a molecular weight of 347.26 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate;pentanedial is sourced from PubChem (CID 72941846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).