bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate

C12H15O14P — CID 165356355

IUPACbis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C12H15O14P/c13-1-3(15)7-5(17)9(11(19)23-7)25-27(21,22)26-10-6(18)8(4(16)2-14)24-12(10)20/h3-4,7-8,13-18H,1-2H2,(H,21,22)/t3-,4-,7+,8+/m0/s1
InChIKeyNRFONLWDXBAJGC-QFPIVEJNSA-N
MW414.21 g/mol
LogP-2.78
Rot. Bonds8

About bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate

bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate (PubChem CID 165356355) has the molecular formula C12H15O14P and a molecular weight of 414.21 g/mol. Its IUPAC name is bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namebis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
PubChem CID165356355
Molecular FormulaC12H15O14P
Molecular Weight414.21 g/mol
Exact Mass414.02
IUPAC Namebis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C12H15O14P/c13-1-3(15)7-5(17)9(11(19)23-7)25-27(21,22)26-10-6(18)8(4(16)2-14)24-12(10)20/h3-4,7-8,13-18H,1-2H2,(H,21,22)/t3-,4-,7+,8+/m0/s1
InChIKeyNRFONLWDXBAJGC-QFPIVEJNSA-N
XLogP-2.78
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500414.21
LogP ≤ 5-2.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 130404672
l-ascorbic acid-2-phosphate magnesium salt
CID 54710612
CID 172873209
CID 172873209
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 54740887
trimagnesium;tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate);tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate)
CID 172741152
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;phosphoric acid
CID 174800617
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] formate
CID 118281516
[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
CID 90473291
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfite
CID 71144881
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 176549717
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
CID 101026810

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
The IUPAC name of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate (CID 165356355) is bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate.
What is the SMILES notation for bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
The canonical SMILES for bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate is O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
The InChIKey is NRFONLWDXBAJGC-QFPIVEJNSA-N. The full InChI is InChI=1S/C12H15O14P/c13-1-3(15)7-5(17)9(11(19)23-7)25-27(21,22)26-10-6(18)8(4(16)2-14)24-12(10)20/h3-4,7-8,13-18H,1-2H2,(H,21,22)/t3-,4-,7+,8+/m0/s1.
What are the key properties of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate has a molecular weight of 414.21 g/mol, XLogP of -2.78, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate is sourced from PubChem (CID 165356355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).