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

C8H8CaNO6P — CID 6453762

IUPACcalcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(C=O)c1O.[Ca+2]
InChIInChI=1S/C8H10NO6P.Ca/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);/q;+2/p-2
InChIKeyFHUYQVNATYLYKD-UHFFFAOYSA-L
MW285.20 g/mol
LogP-1.13
Rot. Bonds4

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

calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate (PubChem CID 6453762) has the molecular formula C8H8CaNO6P and a molecular weight of 285.20 g/mol. Its IUPAC name is calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate.

Molecular Properties

Compound Namecalcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
PubChem CID6453762
Molecular FormulaC8H8CaNO6P
Molecular Weight285.20 g/mol
Exact Mass284.97
IUPAC Namecalcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(C=O)c1O.[Ca+2]
InChIInChI=1S/C8H10NO6P.Ca/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);/q;+2/p-2
InChIKeyFHUYQVNATYLYKD-UHFFFAOYSA-L
XLogP-1.13
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 5-1.13
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 calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
The IUPAC name of calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate (CID 6453762) is calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate.
What is the SMILES notation for calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
The canonical SMILES for calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate is Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O.[Ca+2].
What is the InChIKey of calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
The InChIKey is FHUYQVNATYLYKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10NO6P.Ca/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);/q;+2/p-2.
What are the key properties of calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate?
calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate has a molecular weight of 285.20 g/mol, XLogP of -1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate is sourced from PubChem (CID 6453762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).