bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)

C18H48N36O26P8 — CID 157061719

IUPACbis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/6C3H6N6.H7O16P5.H5O10P3/c6*4-1-7-2(5)9-3(6)8-1;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6;1-11(2,3)9-13(7,8)10-12(4,5)6/h6*(H6,4,5,6,7,8,9);(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyABKFPCDFEYAVDD-UHFFFAOYSA-N
MW1432.60 g/mol
LogP-9.45
Rot. Bonds12

About bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)

bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine) (PubChem CID 157061719) has the molecular formula C18H48N36O26P8 and a molecular weight of 1432.60 g/mol. Its IUPAC name is bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Namebis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
PubChem CID157061719
Molecular FormulaC18H48N36O26P8
Molecular Weight1432.60 g/mol
Exact Mass1432.14
IUPAC Namebis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/6C3H6N6.H7O16P5.H5O10P3/c6*4-1-7-2(5)9-3(6)8-1;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6;1-11(2,3)9-13(7,8)10-12(4,5)6/h6*(H6,4,5,6,7,8,9);(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyABKFPCDFEYAVDD-UHFFFAOYSA-N
XLogP-9.45
TPSA1135.08 Ų
H-Bond Donors30
H-Bond Acceptors50
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.60
LogP ≤ 5-9.45
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

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Related Compounds

azane;phosphono dihydrogen phosphate;1,3,5-triazine-2,4,6-triamine;urea
CID 173347097
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
phosphonophosphonic acid;1,3,5-triazine-2,4,6-triamine
CID 88814142
azane;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173308958
phosphoric acid;1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 163472059
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
CID 170843855
CID 170843855
phosphono piperazin-1-yl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
CID 174403332
(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87195963
dipotassium;sodium;hydride;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
CID 174808221
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429

Frequently Asked Questions

What is the IUPAC name of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)?
The IUPAC name of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine) (CID 157061719) is bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is ABKFPCDFEYAVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H6N6.H7O16P5.H5O10P3/c6*4-1-7-2(5)9-3(6)8-1;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6;1-11(2,3)9-13(7,8)10-12(4,5)6/h6*(H6,4,5,6,7,8,9);(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6);(H,7,8)(H2,1,2,3)(H2,4,5,6).
What are the key properties of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)?
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 1432.60 g/mol, XLogP of -9.45, 12 rotatable bonds, 30 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 157061719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).