[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid

C9H22O13P4 — CID 118562740

IUPAC[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESC[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)[C@H](O)C1OP(C)(C)=O
InChIInChI=1S/C9H22O13P4/c1-6-9(20-23(2,3)11)8(10)7(19-6)5-18-25(14,15)22-26(16,17)21-24(4,12)13/h6-10H,5H2,1-4H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7+,8-,9?/m0/s1
InChIKeyUUHWCNKIHBEZML-KRBWIIOGSA-N
MW462.16 g/mol
LogP1.12
Rot. Bonds9

About [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid

[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid (PubChem CID 118562740) has the molecular formula C9H22O13P4 and a molecular weight of 462.16 g/mol. Its IUPAC name is [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
PubChem CID118562740
Molecular FormulaC9H22O13P4
Molecular Weight462.16 g/mol
Exact Mass462.00
IUPAC Name[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
SMILESC[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)[C@H](O)C1OP(C)(C)=O
InChIInChI=1S/C9H22O13P4/c1-6-9(20-23(2,3)11)8(10)7(19-6)5-18-25(14,15)22-26(16,17)21-24(4,12)13/h6-10H,5H2,1-4H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7+,8-,9?/m0/s1
InChIKeyUUHWCNKIHBEZML-KRBWIIOGSA-N
XLogP1.12
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
CID 59408115
CID 20816832
CID 20816832
CID 147341265
CID 147341265
[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962942
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
methyl-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]phosphinic acid
CID 89181885
CID 22091074
CID 22091074

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The IUPAC name of [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid (CID 118562740) is [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid.
What is the SMILES notation for [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The canonical SMILES for [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid is C[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)[C@H](O)C1OP(C)(C)=O.
What is the InChIKey of [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
The InChIKey is UUHWCNKIHBEZML-KRBWIIOGSA-N. The full InChI is InChI=1S/C9H22O13P4/c1-6-9(20-23(2,3)11)8(10)7(19-6)5-18-25(14,15)22-26(16,17)21-24(4,12)13/h6-10H,5H2,1-4H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7+,8-,9?/m0/s1.
What are the key properties of [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?
[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid has a molecular weight of 462.16 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 118562740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).