[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole

C3H10N2O13P4 — CID 175443707

IUPAC[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.H6O13P4/c1-2-5-3-4-1;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-3H,(H,4,5);(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
InChIKeyMNIZQGAKLJAEKF-UHFFFAOYSA-N
MW406.01 g/mol
LogP-0.17
Rot. Bonds6

About [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole

[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole (PubChem CID 175443707) has the molecular formula C3H10N2O13P4 and a molecular weight of 406.01 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole
PubChem CID175443707
Molecular FormulaC3H10N2O13P4
Molecular Weight406.01 g/mol
Exact Mass405.91
IUPAC Name[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.H6O13P4/c1-2-5-3-4-1;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-3H,(H,4,5);(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
InChIKeyMNIZQGAKLJAEKF-UHFFFAOYSA-N
XLogP-0.17
TPSA246.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.01
LogP ≤ 5-0.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1H-imidazole;phosphono dihydrogen phosphate
CID 22902684
bis(dihydrogen phosphate);1H-imidazole;nickel(2+)
CID 162217004
sodium;dihydrogen phosphate;1H-imidazole
CID 174962413
1H-imidazole;phosphane;ruthenium
CID 175520384
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
1H-imidazole;oxozinc
CID 67355712
1H-imidazole;tetrahydrochloride
CID 141350371
CID 175227621
CID 175227621
cerium(4+);1H-imidazole
CID 175891649
1H-imidazole;ruthenium(2+)
CID 23025261
potassium 1H-imidazole
CID 18415043
1H-imidazole;dihydrate
CID 67700139

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole (CID 175443707) is [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole is O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.c1c[nH]cn1.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole?
The InChIKey is MNIZQGAKLJAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.H6O13P4/c1-2-5-3-4-1;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-3H,(H,4,5);(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6).
What are the key properties of [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole?
[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole has a molecular weight of 406.01 g/mol, XLogP of -0.17, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole is sourced from PubChem (CID 175443707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).