1H-imidazole;phosphono dihydrogen phosphate

C3H8N2O7P2 — CID 22902684

IUPAC1H-imidazole;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.H4O7P2/c1-2-5-3-4-1;1-8(2,3)7-9(4,5)6/h1-3H,(H,4,5);(H2,1,2,3)(H2,4,5,6)
InChIKeySMIKSILQWKITOH-UHFFFAOYSA-N
MW246.05 g/mol
LogP-0.40
Rot. Bonds2

About 1H-imidazole;phosphono dihydrogen phosphate

1H-imidazole;phosphono dihydrogen phosphate (PubChem CID 22902684) has the molecular formula C3H8N2O7P2 and a molecular weight of 246.05 g/mol. Its IUPAC name is 1H-imidazole;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name1H-imidazole;phosphono dihydrogen phosphate
PubChem CID22902684
Molecular FormulaC3H8N2O7P2
Molecular Weight246.05 g/mol
Exact Mass245.98
IUPAC Name1H-imidazole;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.H4O7P2/c1-2-5-3-4-1;1-8(2,3)7-9(4,5)6/h1-3H,(H,4,5);(H2,1,2,3)(H2,4,5,6)
InChIKeySMIKSILQWKITOH-UHFFFAOYSA-N
XLogP-0.40
TPSA152.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;1H-imidazole
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bis(dihydrogen phosphate);1H-imidazole;nickel(2+)
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sodium;dihydrogen phosphate;1H-imidazole
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1H-imidazole;phosphane;ruthenium
CID 175520384
trisodium;1H-imidazole;phosphate
CID 158230782
tetrakis(1H-imidazole);silicic acid
CID 173065573
1H-imidazole;oxozinc
CID 67355712
CID 175227621
CID 175227621
1H-imidazole;tetrahydrochloride
CID 141350371
cerium(4+);1H-imidazole
CID 175891649
CID 57451196
CID 57451196
copper;1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;phosphono dihydrogen phosphate?
The IUPAC name of 1H-imidazole;phosphono dihydrogen phosphate (CID 22902684) is 1H-imidazole;phosphono dihydrogen phosphate.
What is the SMILES notation for 1H-imidazole;phosphono dihydrogen phosphate?
The canonical SMILES for 1H-imidazole;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;phosphono dihydrogen phosphate?
The InChIKey is SMIKSILQWKITOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.H4O7P2/c1-2-5-3-4-1;1-8(2,3)7-9(4,5)6/h1-3H,(H,4,5);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 1H-imidazole;phosphono dihydrogen phosphate?
1H-imidazole;phosphono dihydrogen phosphate has a molecular weight of 246.05 g/mol, XLogP of -0.40, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;phosphono dihydrogen phosphate is sourced from PubChem (CID 22902684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).