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

C8H8NO6P-2 — CID 644168

IUPAC(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(C=O)c1O
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-L
MW245.13 g/mol
LogP-0.75
Rot. Bonds4

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

(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate (PubChem CID 644168) has the molecular formula C8H8NO6P-2 and a molecular weight of 245.13 g/mol. Its IUPAC name is (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate.

Molecular Properties

Compound Name(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
PubChem CID644168
Molecular FormulaC8H8NO6P-2
Molecular Weight245.13 g/mol
Exact Mass245.01
IUPAC Name(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(C=O)c1O
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-L
XLogP-0.75
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
The IUPAC name of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate (CID 644168) is (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate.
What is the SMILES notation for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
The canonical SMILES for (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate is Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O.
What is the InChIKey of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
The InChIKey is NGVDGCNFYWLIFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2.
What are the key properties of (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate has a molecular weight of 245.13 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 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 phosphate is sourced from PubChem (CID 644168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).