6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid

C10H19N4O6P — CID 122638528

IUPAC6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid
SMILESNCCCCC(Nc1cnn(COP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C10H19N4O6P/c11-4-2-1-3-9(10(15)16)13-8-5-12-14(6-8)7-20-21(17,18)19/h5-6,9,13H,1-4,7,11H2,(H,15,16)(H2,17,18,19)
InChIKeyGIXQIQQXGMACMK-UHFFFAOYSA-N
MW322.26 g/mol
LogP-0.06
Rot. Bonds10

About 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid

6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid (PubChem CID 122638528) has the molecular formula C10H19N4O6P and a molecular weight of 322.26 g/mol. Its IUPAC name is 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid
PubChem CID122638528
Molecular FormulaC10H19N4O6P
Molecular Weight322.26 g/mol
Exact Mass322.10
IUPAC Name6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid
SMILESNCCCCC(Nc1cnn(COP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C10H19N4O6P/c11-4-2-1-3-9(10(15)16)13-8-5-12-14(6-8)7-20-21(17,18)19/h5-6,9,13H,1-4,7,11H2,(H,15,16)(H2,17,18,19)
InChIKeyGIXQIQQXGMACMK-UHFFFAOYSA-N
XLogP-0.06
TPSA159.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid (CID 122638528) is 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid is NCCCCC(Nc1cnn(COP(=O)(O)O)c1)C(=O)O.
What is the InChIKey of 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
The InChIKey is GIXQIQQXGMACMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N4O6P/c11-4-2-1-3-9(10(15)16)13-8-5-12-14(6-8)7-20-21(17,18)19/h5-6,9,13H,1-4,7,11H2,(H,15,16)(H2,17,18,19).
What are the key properties of 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid?
6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid has a molecular weight of 322.26 g/mol, XLogP of -0.06, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[1-(phosphonooxymethyl)pyrazol-4-yl]amino]hexanoic acid is sourced from PubChem (CID 122638528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).