[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate

C12H25O13P3 — CID 163797265

IUPAC[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate
SMILESCOP(=O)(O)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](C)C[C@@H]1COC(C)=O
InChIInChI=1S/C12H25O13P3/c1-9-6-11(7-21-10(2)13)12(23-9)8-22-27(16,19-4)25-28(17,20-5)24-26(14,15)18-3/h9,11-12H,6-8H2,1-5H3,(H,14,15)/t9-,11+,12+,27?,28?/m0/s1
InChIKeyNBXAKFYBJNSMGL-YFBUOMKQSA-N
MW470.24 g/mol
LogP2.65
Rot. Bonds12

About [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate

[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate (PubChem CID 163797265) has the molecular formula C12H25O13P3 and a molecular weight of 470.24 g/mol. Its IUPAC name is [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate
PubChem CID163797265
Molecular FormulaC12H25O13P3
Molecular Weight470.24 g/mol
Exact Mass470.05
IUPAC Name[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate
SMILESCOP(=O)(O)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](C)C[C@@H]1COC(C)=O
InChIInChI=1S/C12H25O13P3/c1-9-6-11(7-21-10(2)13)12(23-9)8-22-27(16,19-4)25-28(17,20-5)24-26(14,15)18-3/h9,11-12H,6-8H2,1-5H3,(H,14,15)/t9-,11+,12+,27?,28?/m0/s1
InChIKeyNBXAKFYBJNSMGL-YFBUOMKQSA-N
XLogP2.65
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dimethoxyphosphoryl [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 155442140
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-iminoethyl)oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 137103615
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 167189633
diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate
CID 59492139
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
hydroxy-[[(2S,3R,5S)-2-(methoxymethyl)-5-methyloxolan-3-yl]methyl]-methyl-sulfanylidene-λ5-phosphane
CID 58592407
[[(3-methoxy-5-methyloxolan-2-yl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 59137937
[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 70875944
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
azane;[hydroxy(methoxy)phosphoryl] dimethyl phosphate
CID 174777676
(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate
CID 130148340

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate (CID 163797265) is [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate is COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](C)C[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate?
The InChIKey is NBXAKFYBJNSMGL-YFBUOMKQSA-N. The full InChI is InChI=1S/C12H25O13P3/c1-9-6-11(7-21-10(2)13)12(23-9)8-22-27(16,19-4)25-28(17,20-5)24-26(14,15)18-3/h9,11-12H,6-8H2,1-5H3,(H,14,15)/t9-,11+,12+,27?,28?/m0/s1.
What are the key properties of [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate?
[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate has a molecular weight of 470.24 g/mol, XLogP of 2.65, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate is sourced from PubChem (CID 163797265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).