[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C11H25O12P3 — CID 164978112

IUPAC[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@H]1C[C@H](CCC(C)C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H25O12P3/c1-8(2)4-5-9-6-10(19-3)11(21-9)7-20-25(15,16)23-26(17,18)22-24(12,13)14/h8-11H,4-7H2,1-3H3,(H,15,16)(H,17,18)(H2,12,13,14)/t9-,10+,11+/m0/s1
InChIKeyMAMWOVKFKHRYHW-HBNTYKKESA-N
MW442.23 g/mol
LogP1.94
Rot. Bonds11

About [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 164978112) has the molecular formula C11H25O12P3 and a molecular weight of 442.23 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID164978112
Molecular FormulaC11H25O12P3
Molecular Weight442.23 g/mol
Exact Mass442.06
IUPAC Name[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@H]1C[C@H](CCC(C)C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H25O12P3/c1-8(2)4-5-9-6-10(19-3)11(21-9)7-20-25(15,16)23-26(17,18)22-24(12,13)14/h8-11H,4-7H2,1-3H3,(H,15,16)(H,17,18)(H2,12,13,14)/t9-,10+,11+/m0/s1
InChIKeyMAMWOVKFKHRYHW-HBNTYKKESA-N
XLogP1.94
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 147341265
CID 147341265
CID 147499014
CID 147499014
[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163597996
CID 59084172
CID 59084172
[(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 124919031
[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174000331
CID 153446261
CID 153446261
3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate
CID 87089279
CID 158606608
CID 158606608
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 164978112) is [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CO[C@@H]1C[C@H](CCC(C)C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is MAMWOVKFKHRYHW-HBNTYKKESA-N. The full InChI is InChI=1S/C11H25O12P3/c1-8(2)4-5-9-6-10(19-3)11(21-9)7-20-25(15,16)23-26(17,18)22-24(12,13)14/h8-11H,4-7H2,1-3H3,(H,15,16)(H,17,18)(H2,12,13,14)/t9-,10+,11+/m0/s1.
What are the key properties of [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 442.23 g/mol, XLogP of 1.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 164978112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).