[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate

C12H19O14P3 — CID 143849699

IUPAC[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate
SMILESCOc1ccc(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H19O14P3/c1-21-7-2-4-8(5-3-7)23-12-11(14)10(13)9(24-12)6-22-28(17,18)26-29(19,20)25-27(15)16/h2-5,9-16H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyRCIUFCLJEOHAEO-DDHJBXDOSA-N
MW480.19 g/mol
LogP-0.02
Rot. Bonds10

About [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate (PubChem CID 143849699) has the molecular formula C12H19O14P3 and a molecular weight of 480.19 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate
PubChem CID143849699
Molecular FormulaC12H19O14P3
Molecular Weight480.19 g/mol
Exact Mass480.00
IUPAC Name[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate
SMILESCOc1ccc(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H19O14P3/c1-21-7-2-4-8(5-3-7)23-12-11(14)10(13)9(24-12)6-22-28(17,18)26-29(19,20)25-27(15)16/h2-5,9-16H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyRCIUFCLJEOHAEO-DDHJBXDOSA-N
XLogP-0.02
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate
CID 159938600
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 58159422
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 102515083
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 143849707
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-3-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 24955113
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(4-methoxy-N-methylanilino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58446430
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-dihydroxy-phosphanylphosphanium
CID 70988505
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methyl]phosphinic acid
CID 134486753
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
CID 132548374

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate (CID 143849699) is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate is COc1ccc(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate?
The InChIKey is RCIUFCLJEOHAEO-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H19O14P3/c1-21-7-2-4-8(5-3-7)23-12-11(14)10(13)9(24-12)6-22-28(17,18)26-29(19,20)25-27(15)16/h2-5,9-16H,6H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate?
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate has a molecular weight of 480.19 g/mol, XLogP of -0.02, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate is sourced from PubChem (CID 143849699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).