1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

C12H17N2O7P — CID 4324

IUPAC1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(CNC2(C(=O)O)CC2)c1O
InChIInChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyZMHRUAWWUAOOQN-UHFFFAOYSA-N
MW332.25 g/mol
LogP0.41
Rot. Bonds7

About 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 4324) has the molecular formula C12H17N2O7P and a molecular weight of 332.25 g/mol. Its IUPAC name is 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID4324
Molecular FormulaC12H17N2O7P
Molecular Weight332.25 g/mol
Exact Mass332.08
IUPAC Name1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(CNC2(C(=O)O)CC2)c1O
InChIInChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyZMHRUAWWUAOOQN-UHFFFAOYSA-N
XLogP0.41
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 4324) is 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(CNC2(C(=O)O)CC2)c1O.
What is the InChIKey of 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is ZMHRUAWWUAOOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20).
What are the key properties of 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 332.25 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 4324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).