hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate

C6H21N12O7P — CID 139078102

IUPAChydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O=P([O-])([O-])O
InChIInChI=1S/2C3H6N6.H3O4P.3H2O/c2*4-1-7-2(5)9-3(6)8-1;1-5(2,3)4;;;/h2*(H6,4,5,6,7,8,9);(H3,1,2,3,4);3*1H2
InChIKeyRRTUECYFQLHTOZ-UHFFFAOYSA-N
MW404.29 g/mol
LogP-8.59
Rot. Bonds

About hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate

hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate (PubChem CID 139078102) has the molecular formula C6H21N12O7P and a molecular weight of 404.29 g/mol. Its IUPAC name is hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate.

Molecular Properties

Compound Namehydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate
PubChem CID139078102
Molecular FormulaC6H21N12O7P
Molecular Weight404.29 g/mol
Exact Mass404.14
IUPAC Namehydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O=P([O-])([O-])O
InChIInChI=1S/2C3H6N6.H3O4P.3H2O/c2*4-1-7-2(5)9-3(6)8-1;1-5(2,3)4;;;/h2*(H6,4,5,6,7,8,9);(H3,1,2,3,4);3*1H2
InChIKeyRRTUECYFQLHTOZ-UHFFFAOYSA-N
XLogP-8.59
TPSA413.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500404.29
LogP ≤ 5-8.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate?
The IUPAC name of hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate (CID 139078102) is hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate.
What is the SMILES notation for hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate?
The canonical SMILES for hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O=P([O-])([O-])O.
What is the InChIKey of hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate?
The InChIKey is RRTUECYFQLHTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N6.H3O4P.3H2O/c2*4-1-7-2(5)9-3(6)8-1;1-5(2,3)4;;;/h2*(H6,4,5,6,7,8,9);(H3,1,2,3,4);3*1H2.
What are the key properties of hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate?
hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate has a molecular weight of 404.29 g/mol, XLogP of -8.59, 0 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen phosphate;bis(1,3,5-triazin-1-ium-2,4,6-triamine);trihydrate is sourced from PubChem (CID 139078102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).