tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate

C18H21N6O7P — CID 23615385

IUPACtris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate
SMILESO=C(COP(=O)(OCC(=O)Cc1cnc[nH]1)OCC(=O)Cc1cnc[nH]1)Cc1cnc[nH]1
InChIInChI=1S/C18H21N6O7P/c25-16(1-13-4-19-10-22-13)7-29-32(28,30-8-17(26)2-14-5-20-11-23-14)31-9-18(27)3-15-6-21-12-24-15/h4-6,10-12H,1-3,7-9H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyQQACMNHQRYBEAH-UHFFFAOYSA-N
MW464.38 g/mol
LogP0.75
Rot. Bonds15

About tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate

tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate (PubChem CID 23615385) has the molecular formula C18H21N6O7P and a molecular weight of 464.38 g/mol. Its IUPAC name is tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate.

Molecular Properties

Compound Nametris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate
PubChem CID23615385
Molecular FormulaC18H21N6O7P
Molecular Weight464.38 g/mol
Exact Mass464.12
IUPAC Nametris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate
SMILESO=C(COP(=O)(OCC(=O)Cc1cnc[nH]1)OCC(=O)Cc1cnc[nH]1)Cc1cnc[nH]1
InChIInChI=1S/C18H21N6O7P/c25-16(1-13-4-19-10-22-13)7-29-32(28,30-8-17(26)2-14-5-20-11-23-14)31-9-18(27)3-15-6-21-12-24-15/h4-6,10-12H,1-3,7-9H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyQQACMNHQRYBEAH-UHFFFAOYSA-N
XLogP0.75
TPSA182.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
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N-ethyl-2-(1H-imidazol-5-yl)acetamide;sulfanylidenephosphane
CID 91572909
N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
CID 25128925
[2-amino-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
CID 845
1-(1H-imidazol-5-yl)-3-[6-[(1S,3S)-3-[6-[3-(1H-imidazol-5-yl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 158918381
octyl 2-(1H-imidazol-5-yl)acetate
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4-[2-(1H-imidazol-5-yl)acetyl]piperazine-1-carboxylic acid
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2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
N-cyclopentyl-2-(1H-imidazol-5-yl)acetamide
CID 110684053
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687

Frequently Asked Questions

What is the IUPAC name of tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate?
The IUPAC name of tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate (CID 23615385) is tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate.
What is the SMILES notation for tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate?
The canonical SMILES for tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate is O=C(COP(=O)(OCC(=O)Cc1cnc[nH]1)OCC(=O)Cc1cnc[nH]1)Cc1cnc[nH]1.
What is the InChIKey of tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate?
The InChIKey is QQACMNHQRYBEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N6O7P/c25-16(1-13-4-19-10-22-13)7-29-32(28,30-8-17(26)2-14-5-20-11-23-14)31-9-18(27)3-15-6-21-12-24-15/h4-6,10-12H,1-3,7-9H2,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate?
tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate has a molecular weight of 464.38 g/mol, XLogP of 0.75, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate is sourced from PubChem (CID 23615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).