[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate

C14H27O16P — CID 91851565

IUPAC[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C14H27O16P/c15-1-3(17)9-6(20)5(19)7(21)14(28-9)29-11-8(22)13(23)27-10(4(18)2-16)12(11)30-31(24,25)26/h3-23H,1-2H2,(H2,24,25,26)/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12+,13-,14+/m0/s1
InChIKeyZADPEETWQXGITJ-HGSIMWAXSA-N
MW482.33 g/mol
LogP-6.56
Rot. Bonds8

About [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate (PubChem CID 91851565) has the molecular formula C14H27O16P and a molecular weight of 482.33 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate
PubChem CID91851565
Molecular FormulaC14H27O16P
Molecular Weight482.33 g/mol
Exact Mass482.10
IUPAC Name[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C14H27O16P/c15-1-3(17)9-6(20)5(19)7(21)14(28-9)29-11-8(22)13(23)27-10(4(18)2-16)12(11)30-31(24,25)26/h3-23H,1-2H2,(H2,24,25,26)/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12+,13-,14+/m0/s1
InChIKeyZADPEETWQXGITJ-HGSIMWAXSA-N
XLogP-6.56
TPSA276.52 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.33
LogP ≤ 5-6.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

2-(1,2-dihydroxyethyl)-6-[2-(1,2-dihydroxyethyl)-3,5,6-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 14236845
[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate
CID 101460402
(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91853001
(2R,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 132935719
(4R,5S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 172641949
(2R,3S,4S,5S,6R)-6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
CID 69188119
(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 21120523
(2R,3S,4S,5S,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
CID 25323127
[(2R,3R,4S,5S,6R)-2-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl] dihydrogen phosphate
CID 100966696
[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
CID 46878581
(3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 15560232
(2R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 137349473

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate (CID 91851565) is [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate?
The InChIKey is ZADPEETWQXGITJ-HGSIMWAXSA-N. The full InChI is InChI=1S/C14H27O16P/c15-1-3(17)9-6(20)5(19)7(21)14(28-9)29-11-8(22)13(23)27-10(4(18)2-16)12(11)30-31(24,25)26/h3-23H,1-2H2,(H2,24,25,26)/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12+,13-,14+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate has a molecular weight of 482.33 g/mol, XLogP of -6.56, 8 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 91851565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).