bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate

C20H40O35P6 — CID 87535899

IUPACbis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)OP(=O)(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H40O35P6/c21-9-5(1-43-56(29,30)31)47-17(13(9)25)51-60(41,52-18-14(26)10(22)6(48-18)2-44-57(32,33)34)55-61(42,53-19-15(27)11(23)7(49-19)3-45-58(35,36)37)54-20-16(28)12(24)8(50-20)4-46-59(38,39)40/h5-28H,1-4H2,(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyFAZGIYGAQBCTLY-CBLFFASVSA-N
MW1026.35 g/mol
LogP-6.49
Rot. Bonds22

About bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate

bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate (PubChem CID 87535899) has the molecular formula C20H40O35P6 and a molecular weight of 1026.35 g/mol. Its IUPAC name is bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate.

Molecular Properties

Compound Namebis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
PubChem CID87535899
Molecular FormulaC20H40O35P6
Molecular Weight1026.35 g/mol
Exact Mass1025.98
IUPAC Namebis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)OP(=O)(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H40O35P6/c21-9-5(1-43-56(29,30)31)47-17(13(9)25)51-60(41,52-18-14(26)10(22)6(48-18)2-44-57(32,33)34)55-61(42,53-19-15(27)11(23)7(49-19)3-45-58(35,36)37)54-20-16(28)12(24)8(50-20)4-46-59(38,39)40/h5-28H,1-4H2,(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyFAZGIYGAQBCTLY-CBLFFASVSA-N
XLogP-6.49
TPSA546.09 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.35
LogP ≤ 5-6.49
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate with MolForge

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Related Compounds

[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
CID 133112741
CID 133112741
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 46936503
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
[3,4-dihydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 171319492
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] diphosphono phosphate
CID 87650480
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270
CID 131865245
CID 131865245
CID 163774685
CID 163774685

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate?
The IUPAC name of bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate (CID 87535899) is bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate.
What is the SMILES notation for bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate?
The canonical SMILES for bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate is O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)OP(=O)(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate?
The InChIKey is FAZGIYGAQBCTLY-CBLFFASVSA-N. The full InChI is InChI=1S/C20H40O35P6/c21-9-5(1-43-56(29,30)31)47-17(13(9)25)51-60(41,52-18-14(26)10(22)6(48-18)2-44-57(32,33)34)55-61(42,53-19-15(27)11(23)7(49-19)3-45-58(35,36)37)54-20-16(28)12(24)8(50-20)4-46-59(38,39)40/h5-28H,1-4H2,(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate?
bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate has a molecular weight of 1026.35 g/mol, XLogP of -6.49, 22 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate is sourced from PubChem (CID 87535899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).