[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine

C3H7N6O7P2-3 — CID 162367976

IUPAC[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=P([O-])([O-])OP(=O)([O-])O
InChIInChI=1S/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)/p-3
InChIKeyXZTOTRSSGPPNTB-UHFFFAOYSA-K
MW301.07 g/mol
LogP-4.09
Rot. Bonds2

About [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine

[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine (PubChem CID 162367976) has the molecular formula C3H7N6O7P2-3 and a molecular weight of 301.07 g/mol. Its IUPAC name is [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine
PubChem CID162367976
Molecular FormulaC3H7N6O7P2-3
Molecular Weight301.07 g/mol
Exact Mass300.99
IUPAC Name[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=P([O-])([O-])OP(=O)([O-])O
InChIInChI=1S/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)/p-3
InChIKeyXZTOTRSSGPPNTB-UHFFFAOYSA-K
XLogP-4.09
TPSA249.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.07
LogP ≤ 5-4.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)
CID 158414252
trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate
CID 158298234
disodium;hydron;[hydroxy(oxido)phosphoryl] phosphate
CID 173017843
zinc;hydrogen phosphate;1,3,5-triazine-2,4,6-triamine;dihydrate
CID 175145340
lithium;[hydroxy(oxido)phosphoryl] phosphate;iron(2+);phosphoric acid
CID 174059070
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
azane;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173308958
chromium(3+);[hydroxy(oxido)phosphoryl] phosphate;phosphono dihydrogen phosphate
CID 175898917
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
azane;ethene;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173089859

Frequently Asked Questions

What is the IUPAC name of [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine (CID 162367976) is [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=P([O-])([O-])OP(=O)([O-])O.
What is the InChIKey of [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine?
The InChIKey is XZTOTRSSGPPNTB-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H6N6.H4O7P2/c4-1-7-2(5)9-3(6)8-1;1-8(2,3)7-9(4,5)6/h(H6,4,5,6,7,8,9);(H2,1,2,3)(H2,4,5,6)/p-3.
What are the key properties of [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine?
[hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine has a molecular weight of 301.07 g/mol, XLogP of -4.09, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(oxido)phosphoryl] phosphate;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 162367976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).