[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate

C27H53O16P3 — CID 158624659

IUPAC[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCC1C(O)OC(COP(=O)(O)OC2OC(COP(=O)(O)OC3OC(COP(=O)(O)O)C(C)C(C)C3C)C(C)C(C)C2C)C(C)C1C
InChIInChI=1S/C27H53O16P3/c1-13-16(4)22(39-25(28)19(13)7)11-37-45(32,33)43-27-21(9)15(3)18(6)24(41-27)12-38-46(34,35)42-26-20(8)14(2)17(5)23(40-26)10-36-44(29,30)31/h13-28H,10-12H2,1-9H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyHYKYACCTRREIHY-UHFFFAOYSA-N
MW726.63 g/mol
LogP4.25
Rot. Bonds13

About [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate

[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 158624659) has the molecular formula C27H53O16P3 and a molecular weight of 726.63 g/mol. Its IUPAC name is [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID158624659
Molecular FormulaC27H53O16P3
Molecular Weight726.63 g/mol
Exact Mass726.25
IUPAC Name[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCC1C(O)OC(COP(=O)(O)OC2OC(COP(=O)(O)OC3OC(COP(=O)(O)O)C(C)C(C)C3C)C(C)C(C)C2C)C(C)C1C
InChIInChI=1S/C27H53O16P3/c1-13-16(4)22(39-25(28)19(13)7)11-37-45(32,33)43-27-21(9)15(3)18(6)24(41-27)12-38-46(34,35)42-26-20(8)14(2)17(5)23(40-26)10-36-44(29,30)31/h13-28H,10-12H2,1-9H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyHYKYACCTRREIHY-UHFFFAOYSA-N
XLogP4.25
TPSA226.20 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.63
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);[(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate;hydrate
CID 71299662
[(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
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
CID 131865245
CID 131865245
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
CID 133112741
CID 133112741
[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
CID 90090692
[(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
[(2S,4S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
CID 157343412
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052

Frequently Asked Questions

What is the IUPAC name of [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate (CID 158624659) is [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate is CC1C(O)OC(COP(=O)(O)OC2OC(COP(=O)(O)OC3OC(COP(=O)(O)O)C(C)C(C)C3C)C(C)C(C)C2C)C(C)C1C.
What is the InChIKey of [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is HYKYACCTRREIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53O16P3/c1-13-16(4)22(39-25(28)19(13)7)11-37-45(32,33)43-27-21(9)15(3)18(6)24(41-27)12-38-46(34,35)42-26-20(8)14(2)17(5)23(40-26)10-36-44(29,30)31/h13-28H,10-12H2,1-9H3,(H,32,33)(H,34,35)(H2,29,30,31).
What are the key properties of [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate?
[6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 726.63 g/mol, XLogP of 4.25, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[hydroxy-[(6-hydroxy-3,4,5-trimethyloxan-2-yl)methoxy]phosphoryl]oxy-3,4,5-trimethyloxan-2-yl]methyl [3,4,5-trimethyl-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 158624659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).