[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate

C13H32O20P4 — CID 89473518

IUPAC[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
SMILESCP(=O)(OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)O
InChIInChI=1S/C13H32O20P4/c1-34(19,27-4-11(16)7-31-36(23,24)30-3-10(15)2-14)28-5-12(17)8-32-37(25,26)33-9-13(18)6-29-35(20,21)22/h10-18H,2-9H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11+,12-,13+,34?/m0/s1
InChIKeyXGKIVMIGWPRBCA-CROHPDRSSA-N
MW632.27 g/mol
LogP-2.35
Rot. Bonds22

About [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate

[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate (PubChem CID 89473518) has the molecular formula C13H32O20P4 and a molecular weight of 632.27 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
PubChem CID89473518
Molecular FormulaC13H32O20P4
Molecular Weight632.27 g/mol
Exact Mass632.04
IUPAC Name[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
SMILESCP(=O)(OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)O
InChIInChI=1S/C13H32O20P4/c1-34(19,27-4-11(16)7-31-36(23,24)30-3-10(15)2-14)28-5-12(17)8-32-37(25,26)33-9-13(18)6-29-35(20,21)22/h10-18H,2-9H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11+,12-,13+,34?/m0/s1
InChIKeyXGKIVMIGWPRBCA-CROHPDRSSA-N
XLogP-2.35
TPSA314.96 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.27
LogP ≤ 5-2.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate with MolForge

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Related Compounds

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
CID 175855975
CID 175855975
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoxyprop-1-ene
CID 87845126
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate?
The IUPAC name of [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate (CID 89473518) is [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate?
The canonical SMILES for [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate is CP(=O)(OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate?
The InChIKey is XGKIVMIGWPRBCA-CROHPDRSSA-N. The full InChI is InChI=1S/C13H32O20P4/c1-34(19,27-4-11(16)7-31-36(23,24)30-3-10(15)2-14)28-5-12(17)8-32-37(25,26)33-9-13(18)6-29-35(20,21)22/h10-18H,2-9H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t10-,11+,12-,13+,34?/m0/s1.
What are the key properties of [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate?
[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate has a molecular weight of 632.27 g/mol, XLogP of -2.35, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate is sourced from PubChem (CID 89473518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).