[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate

C49H57N5O13Si — CID 134952704

IUPAC[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1OC1C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C49H57N5O13Si/c1-28(2)68(29(3)4,30(5)6)61-25-37-40(62-31(7)55)42(63-32(8)56)49(65-37)67-41-39(66-48(59)35-22-16-11-17-23-35)36(24-60-47(58)34-20-14-10-15-21-34)64-46(41)54-27-52-38-43(50-26-51-44(38)54)53-45(57)33-18-12-9-13-19-33/h9-23,26-30,36-37,39-42,46,49H,24-25H2,1-8H3,(H,50,51,53,57)/t36-,37-,39?,40?,41?,42?,46-,49-/m1/s1
InChIKeyOZHHMCXGGGOVRR-FLAFOJMJSA-N
MW952.10 g/mol
LogP7.22
Rot. Bonds18

About [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate

[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate (PubChem CID 134952704) has the molecular formula C49H57N5O13Si and a molecular weight of 952.10 g/mol. Its IUPAC name is [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate
PubChem CID134952704
Molecular FormulaC49H57N5O13Si
Molecular Weight952.10 g/mol
Exact Mass951.37
IUPAC Name[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1OC1C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C49H57N5O13Si/c1-28(2)68(29(3)4,30(5)6)61-25-37-40(62-31(7)55)42(63-32(8)56)49(65-37)67-41-39(66-48(59)35-22-16-11-17-23-35)36(24-60-47(58)34-20-14-10-15-21-34)64-46(41)54-27-52-38-43(50-26-51-44(38)54)53-45(57)33-18-12-9-13-19-33/h9-23,26-30,36-37,39-42,46,49H,24-25H2,1-8H3,(H,50,51,53,57)/t36-,37-,39?,40?,41?,42?,46-,49-/m1/s1
InChIKeyOZHHMCXGGGOVRR-FLAFOJMJSA-N
XLogP7.22
TPSA214.82 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.10
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate
CID 102177038
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2S,4S,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;[(2S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162001590
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate (CID 134952704) is [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate is CC(=O)OC1C(OC(C)=O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1OC1C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate?
The InChIKey is OZHHMCXGGGOVRR-FLAFOJMJSA-N. The full InChI is InChI=1S/C49H57N5O13Si/c1-28(2)68(29(3)4,30(5)6)61-25-37-40(62-31(7)55)42(63-32(8)56)49(65-37)67-41-39(66-48(59)35-22-16-11-17-23-35)36(24-60-47(58)34-20-14-10-15-21-34)64-46(41)54-27-52-38-43(50-26-51-44(38)54)53-45(57)33-18-12-9-13-19-33/h9-23,26-30,36-37,39-42,46,49H,24-25H2,1-8H3,(H,50,51,53,57)/t36-,37-,39?,40?,41?,42?,46-,49-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate?
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate has a molecular weight of 952.10 g/mol, XLogP of 7.22, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134952704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).