3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid

C14H15N2O7P — CID 162052954

IUPAC3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/C2=CCC(C(=O)O)=C2)c1O
InChIInChI=1S/C14H15N2O7P/c1-8-13(17)12(10(5-15-8)7-23-24(20,21)22)6-16-11-3-2-9(4-11)14(18)19/h3-6,17H,2,7H2,1H3,(H,18,19)(H2,20,21,22)/b16-6+
InChIKeyHGWHWRSGBYCVTH-OMCISZLKSA-N
MW354.26 g/mol
LogP1.42
Rot. Bonds6

About 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid

3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 162052954) has the molecular formula C14H15N2O7P and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
PubChem CID162052954
Molecular FormulaC14H15N2O7P
Molecular Weight354.26 g/mol
Exact Mass354.06
IUPAC Name3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/C2=CCC(C(=O)O)=C2)c1O
InChIInChI=1S/C14H15N2O7P/c1-8-13(17)12(10(5-15-8)7-23-24(20,21)22)6-16-11-3-2-9(4-11)14(18)19/h3-6,17H,2,7H2,1H3,(H,18,19)(H2,20,21,22)/b16-6+
InChIKeyHGWHWRSGBYCVTH-OMCISZLKSA-N
XLogP1.42
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid (CID 162052954) is 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/C2=CCC(C(=O)O)=C2)c1O.
What is the InChIKey of 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is HGWHWRSGBYCVTH-OMCISZLKSA-N. The full InChI is InChI=1S/C14H15N2O7P/c1-8-13(17)12(10(5-15-8)7-23-24(20,21)22)6-16-11-3-2-9(4-11)14(18)19/h3-6,17H,2,7H2,1H3,(H,18,19)(H2,20,21,22)/b16-6+.
What are the key properties of 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid?
3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 354.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 162052954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).