[[(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

C24H40O31P6 — CID 159938600

IUPAC[[(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
SMILESCOc1ccc(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.COc1ccc(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C12H19O15P3.C12H17O9P.H4O7P2/c1-22-7-2-4-8(5-3-7)24-12-11(14)10(13)9(25-12)6-23-29(18,19)27-30(20,21)26-28(15,16)17;1-18-7-2-4-8(5-3-7)20-12-11(14)10(13)9(21-12)6-19-22(15,16)17;1-8(2,3)7-9(4,5)6/h2-5,9-14H,6H2,1H3,(H,18,19)(H,20,21)(H2,15,16,17);2-5,9-14H,6H2,1H3,(H2,15,16,17);(H2,1,2,3)(H2,4,5,6)/t2*9-,10-,11-,12-;/m11./s1
InChIKeyOAOUCIMYKKRDAJ-NDBPEOEFSA-N
MW1010.40 g/mol
LogP-1.32
Rot. Bonds18

About [[(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

[[(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 (PubChem CID 159938600) has the molecular formula C24H40O31P6 and a molecular weight of 1010.40 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID159938600
Molecular FormulaC24H40O31P6
Molecular Weight1010.40 g/mol
Exact Mass1010.00
IUPAC Name[[(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
SMILESCOc1ccc(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.COc1ccc(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C12H19O15P3.C12H17O9P.H4O7P2/c1-22-7-2-4-8(5-3-7)24-12-11(14)10(13)9(25-12)6-23-29(18,19)27-30(20,21)26-28(15,16)17;1-18-7-2-4-8(5-3-7)20-12-11(14)10(13)9(21-12)6-19-22(15,16)17;1-8(2,3)7-9(4,5)6/h2-5,9-14H,6H2,1H3,(H,18,19)(H,20,21)(H2,15,16,17);2-5,9-14H,6H2,1H3,(H2,15,16,17);(H2,1,2,3)(H2,4,5,6)/t2*9-,10-,11-,12-;/m11./s1
InChIKeyOAOUCIMYKKRDAJ-NDBPEOEFSA-N
XLogP-1.32
TPSA487.17 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.40
LogP ≤ 5-1.32
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Related Compounds

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphanyl hydrogen phosphate
CID 143849699
[(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
[[(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,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
(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-methoxyphenoxy)oxolan-2-yl]methoxy-dihydroxy-phosphanylphosphanium
CID 70988505
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-5-(2,6-dioxo-3H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 158205922
[(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

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is COc1ccc(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.COc1ccc(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of [[(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?
The InChIKey is OAOUCIMYKKRDAJ-NDBPEOEFSA-N. The full InChI is InChI=1S/C12H19O15P3.C12H17O9P.H4O7P2/c1-22-7-2-4-8(5-3-7)24-12-11(14)10(13)9(25-12)6-23-29(18,19)27-30(20,21)26-28(15,16)17;1-18-7-2-4-8(5-3-7)20-12-11(14)10(13)9(21-12)6-19-22(15,16)17;1-8(2,3)7-9(4,5)6/h2-5,9-14H,6H2,1H3,(H,18,19)(H,20,21)(H2,15,16,17);2-5,9-14H,6H2,1H3,(H2,15,16,17);(H2,1,2,3)(H2,4,5,6)/t2*9-,10-,11-,12-;/m11./s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 1010.40 g/mol, XLogP of -1.32, 18 rotatable bonds, 14 hydrogen bond donors, and 21 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] phosphono hydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate is sourced from PubChem (CID 159938600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).