dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate

C5H11N2O5P — CID 139198007

IUPACdihydrogen phosphate;pyridin-1-ium-4-amine;hydrate
SMILESNc1cc[nH+]cc1.O.O=P([O-])(O)O
InChIInChI=1S/C5H6N2.H3O4P.H2O/c6-5-1-3-7-4-2-5;1-5(2,3)4;/h1-4H,(H2,6,7);(H3,1,2,3,4);1H2
InChIKeyMKTNCCBJNDEROS-UHFFFAOYSA-N
MW210.13 g/mol
LogP-2.30
Rot. Bonds

About dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate

dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate (PubChem CID 139198007) has the molecular formula C5H11N2O5P and a molecular weight of 210.13 g/mol. Its IUPAC name is dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate.

Molecular Properties

Compound Namedihydrogen phosphate;pyridin-1-ium-4-amine;hydrate
PubChem CID139198007
Molecular FormulaC5H11N2O5P
Molecular Weight210.13 g/mol
Exact Mass210.04
IUPAC Namedihydrogen phosphate;pyridin-1-ium-4-amine;hydrate
SMILESNc1cc[nH+]cc1.O.O=P([O-])(O)O
InChIInChI=1S/C5H6N2.H3O4P.H2O/c6-5-1-3-7-4-2-5;1-5(2,3)4;/h1-4H,(H2,6,7);(H3,1,2,3,4);1H2
InChIKeyMKTNCCBJNDEROS-UHFFFAOYSA-N
XLogP-2.30
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate?
The IUPAC name of dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate (CID 139198007) is dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate.
What is the SMILES notation for dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate?
The canonical SMILES for dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate is Nc1cc[nH+]cc1.O.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate?
The InChIKey is MKTNCCBJNDEROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.H3O4P.H2O/c6-5-1-3-7-4-2-5;1-5(2,3)4;/h1-4H,(H2,6,7);(H3,1,2,3,4);1H2.
What are the key properties of dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate?
dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate has a molecular weight of 210.13 g/mol, XLogP of -2.30, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;pyridin-1-ium-4-amine;hydrate is sourced from PubChem (CID 139198007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).