[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate

C7H11O9P — CID 90707891

IUPAC[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1C(=O)OC(C(O)CO)C1=O
InChIInChI=1S/C7H11O9P/c1-14-17(12,13)16-6-4(10)5(3(9)2-8)15-7(6)11/h3,5-6,8-9H,2H2,1H3,(H,12,13)
InChIKeySALOJKYOPKEURF-UHFFFAOYSA-N
MW270.13 g/mol
LogP-2.03
Rot. Bonds5

About [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate

[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate (PubChem CID 90707891) has the molecular formula C7H11O9P and a molecular weight of 270.13 g/mol. Its IUPAC name is [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate
PubChem CID90707891
Molecular FormulaC7H11O9P
Molecular Weight270.13 g/mol
Exact Mass270.01
IUPAC Name[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1C(=O)OC(C(O)CO)C1=O
InChIInChI=1S/C7H11O9P/c1-14-17(12,13)16-6-4(10)5(3(9)2-8)15-7(6)11/h3,5-6,8-9H,2H2,1H3,(H,12,13)
InChIKeySALOJKYOPKEURF-UHFFFAOYSA-N
XLogP-2.03
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
CID 7168051
dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)
CID 10234436
[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
CID 91414379
(5R)-5-(1,2-dihydroxyethyl)-3-hydroxy(213C)oxolane-2,4-dione
CID 71616927
[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 10127324
disodium;[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen phosphate
CID 11570519
2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid
CID 91522034
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 165356355
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
CID 54319109
2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyfuran-3-one
CID 86225797
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 130404672
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328

Frequently Asked Questions

What is the IUPAC name of [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate (CID 90707891) is [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate is COP(=O)(O)OC1C(=O)OC(C(O)CO)C1=O.
What is the InChIKey of [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is SALOJKYOPKEURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O9P/c1-14-17(12,13)16-6-4(10)5(3(9)2-8)15-7(6)11/h3,5-6,8-9H,2H2,1H3,(H,12,13).
What are the key properties of [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate?
[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 270.13 g/mol, XLogP of -2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 90707891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).