methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine

C4H11N6O4P — CID 158164410

IUPACmethyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine
SMILESCOP(=O)([O-])O.Nc1nc(N)[nH+]c(N)n1
InChIInChI=1S/C3H6N6.CH5O4P/c4-1-7-2(5)9-3(6)8-1;1-5-6(2,3)4/h(H6,4,5,6,7,8,9);1H3,(H2,2,3,4)
InChIKeyFWQZGRMYDOEPBG-UHFFFAOYSA-N
MW238.14 g/mol
LogP-2.87
Rot. Bonds1

About methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine

methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine (PubChem CID 158164410) has the molecular formula C4H11N6O4P and a molecular weight of 238.14 g/mol. Its IUPAC name is methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine.

Molecular Properties

Compound Namemethyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine
PubChem CID158164410
Molecular FormulaC4H11N6O4P
Molecular Weight238.14 g/mol
Exact Mass238.06
IUPAC Namemethyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine
SMILESCOP(=O)([O-])O.Nc1nc(N)[nH+]c(N)n1
InChIInChI=1S/C3H6N6.CH5O4P/c4-1-7-2(5)9-3(6)8-1;1-5-6(2,3)4/h(H6,4,5,6,7,8,9);1H3,(H2,2,3,4)
InChIKeyFWQZGRMYDOEPBG-UHFFFAOYSA-N
XLogP-2.87
TPSA187.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate
CID 139078102
tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate
CID 139058638
[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine
CID 162367976
zinc;hydrogen phosphate;1,3,5-triazine-2,4,6-triamine;dihydrate
CID 175145340
azane;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173308958
phosphonophosphonic acid;1,3,5-triazine-2,4,6-triamine
CID 88814142
phosphoric acid;1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 163472059
tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)
CID 158414252
azane;ethene;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173089859
4-dimethoxyphosphoryl-6-methylpyrimidin-2-amine
CID 56945349
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
CID 157061719
azane;phosphono dihydrogen phosphate;1,3,5-triazine-2,4,6-triamine;urea
CID 173347097

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine?
The IUPAC name of methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine (CID 158164410) is methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine.
What is the SMILES notation for methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine?
The canonical SMILES for methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine is COP(=O)([O-])O.Nc1nc(N)[nH+]c(N)n1.
What is the InChIKey of methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine?
The InChIKey is FWQZGRMYDOEPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.CH5O4P/c4-1-7-2(5)9-3(6)8-1;1-5-6(2,3)4/h(H6,4,5,6,7,8,9);1H3,(H2,2,3,4).
What are the key properties of methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine?
methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine has a molecular weight of 238.14 g/mol, XLogP of -2.87, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen phosphate;1,3,5-triazin-1-ium-2,4,6-triamine is sourced from PubChem (CID 158164410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).