(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid

C11H15N2O8P — CID 137348001

IUPAC(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CO)C(=O)O)c1O
InChIInChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1
InChIKeyZTQZHYMXYBDMIL-RZTFRGLUSA-N
MW334.22 g/mol
LogP-0.43
Rot. Bonds7

About (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid

(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid (PubChem CID 137348001) has the molecular formula C11H15N2O8P and a molecular weight of 334.22 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
PubChem CID137348001
Molecular FormulaC11H15N2O8P
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Name(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CO)C(=O)O)c1O
InChIInChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1
InChIKeyZTQZHYMXYBDMIL-RZTFRGLUSA-N
XLogP-0.43
TPSA169.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid (CID 137348001) is (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CO)C(=O)O)c1O.
What is the InChIKey of (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid?
The InChIKey is ZTQZHYMXYBDMIL-RZTFRGLUSA-N. The full InChI is InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid?
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid has a molecular weight of 334.22 g/mol, XLogP of -0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid is sourced from PubChem (CID 137348001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).