[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid

C17H35O13P3 — CID 157280642

IUPAC[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid
SMILESCCOP(=O)(O)O[C@H]1C[C@H](C)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](C)O[C@@H]1COP(=O)(O)C(C)C
InChIInChI=1S/C17H35O13P3/c1-6-24-32(20,21)29-15-8-13(5)28-17(15)10-26-33(22,23)30-14-7-12(4)27-16(14)9-25-31(18,19)11(2)3/h11-17H,6-10H2,1-5H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyGJLJQQXLYFYXSZ-NQLMQOPMSA-N
MW540.38 g/mol
LogP2.98
Rot. Bonds13

About [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid

[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid (PubChem CID 157280642) has the molecular formula C17H35O13P3 and a molecular weight of 540.38 g/mol. Its IUPAC name is [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid
PubChem CID157280642
Molecular FormulaC17H35O13P3
Molecular Weight540.38 g/mol
Exact Mass540.13
IUPAC Name[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid
SMILESCCOP(=O)(O)O[C@H]1C[C@H](C)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](C)O[C@@H]1COP(=O)(O)C(C)C
InChIInChI=1S/C17H35O13P3/c1-6-24-32(20,21)29-15-8-13(5)28-17(15)10-26-33(22,23)30-14-7-12(4)27-16(14)9-25-31(18,19)11(2)3/h11-17H,6-10H2,1-5H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyGJLJQQXLYFYXSZ-NQLMQOPMSA-N
XLogP2.98
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid;[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid;[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 161335598
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070
[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methyl [(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] hydrogen phosphate
CID 59925342
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane
CID 91250812
[(2R,3R,5S)-4-amino-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914593
[2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-methylphosphinic acid
CID 21029752
CID 20609290
CID 20609290
CID 153446261
CID 153446261
3-methoxy-2-[[[(2R,3R,5S)-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphoryl]oxymethyl]-5-methyloxolane
CID 170523973
[2-(1-hydroxyethenyl)-5-methyloxolan-3-yl] 2-methylpropyl hydrogen phosphate
CID 22965006
(2-ethyl-5-methyloxolan-3-yl) [3-[(3-methoxy-5-methyloxolan-2-yl)methoxy-propoxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl propyl phosphate
CID 58831606

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid (CID 157280642) is [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid is CCOP(=O)(O)O[C@H]1C[C@H](C)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](C)O[C@@H]1COP(=O)(O)C(C)C.
What is the InChIKey of [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid?
The InChIKey is GJLJQQXLYFYXSZ-NQLMQOPMSA-N. The full InChI is InChI=1S/C17H35O13P3/c1-6-24-32(20,21)29-15-8-13(5)28-17(15)10-26-33(22,23)30-14-7-12(4)27-16(14)9-25-31(18,19)11(2)3/h11-17H,6-10H2,1-5H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-,14-,15-,16+,17+/m0/s1.
What are the key properties of [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid?
[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid has a molecular weight of 540.38 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 157280642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).