[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate

C6H10O12P2 — CID 101026810

IUPAC[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)COP(=O)(O)O)C(O)=C1OP(=O)(O)O
InChIInChI=1S/C6H10O12P2/c7-2(1-16-19(10,11)12)4-3(8)5(6(9)17-4)18-20(13,14)15/h2,4,7-8H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,4+/m0/s1
InChIKeyRTUJCPMUGSXJEM-ZAFYKAAXSA-N
MW336.08 g/mol
LogP-1.74
Rot. Bonds6

About [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate

[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate (PubChem CID 101026810) has the molecular formula C6H10O12P2 and a molecular weight of 336.08 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
PubChem CID101026810
Molecular FormulaC6H10O12P2
Molecular Weight336.08 g/mol
Exact Mass335.96
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)COP(=O)(O)O)C(O)=C1OP(=O)(O)O
InChIInChI=1S/C6H10O12P2/c7-2(1-16-19(10,11)12)4-3(8)5(6(9)17-4)18-20(13,14)15/h2,4,7-8H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,4+/m0/s1
InChIKeyRTUJCPMUGSXJEM-ZAFYKAAXSA-N
XLogP-1.74
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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
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
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 165356355
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 54740887
magnesium [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] phosphate
CID 54697794
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-phosphonooxy-2H-furan-3-olate
CID 141096159
[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
CID 54732327
(2R)-2-[(1R)-2-bromo-1-hydroxyethyl]-3-hydroxy-4-methoxy-2H-furan-5-one
CID 54689209
[2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)-2-propanoyloxyethyl] 4-oxopentanoate
CID 59630926

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate (CID 101026810) is [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate is O=C1O[C@H]([C@@H](O)COP(=O)(O)O)C(O)=C1OP(=O)(O)O.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
The InChIKey is RTUJCPMUGSXJEM-ZAFYKAAXSA-N. The full InChI is InChI=1S/C6H10O12P2/c7-2(1-16-19(10,11)12)4-3(8)5(6(9)17-4)18-20(13,14)15/h2,4,7-8H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,4+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate?
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 336.08 g/mol, XLogP of -1.74, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 101026810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).