[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate

C12H17O8P — CID 102515083

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H17O8P/c1-7-2-4-8(5-3-7)19-12-11(14)10(13)9(20-12)6-18-21(15,16)17/h2-5,9-14H,6H2,1H3,(H2,15,16,17)/t9-,10-,11-,12+/m1/s1
InChIKeyGMYKEMRLZZRUFT-KKOKHZNYSA-N
MW320.23 g/mol
LogP-0.07
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 102515083) has the molecular formula C12H17O8P and a molecular weight of 320.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID102515083
Molecular FormulaC12H17O8P
Molecular Weight320.23 g/mol
Exact Mass320.07
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H17O8P/c1-7-2-4-8(5-3-7)19-12-11(14)10(13)9(20-12)6-18-21(15,16)17/h2-5,9-14H,6H2,1H3,(H2,15,16,17)/t9-,10-,11-,12+/m1/s1
InChIKeyGMYKEMRLZZRUFT-KKOKHZNYSA-N
XLogP-0.07
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 143849707
[[(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,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
CID 71488931
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
CID 132548374
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate
CID 143849699
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
CID 133112741
CID 133112741
[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 168749712

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate (CID 102515083) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate is Cc1ccc(O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GMYKEMRLZZRUFT-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H17O8P/c1-7-2-4-8(5-3-7)19-12-11(14)10(13)9(20-12)6-18-21(15,16)17/h2-5,9-14H,6H2,1H3,(H2,15,16,17)/t9-,10-,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 320.23 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102515083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).