[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate

C33H40N6O6Si — CID 11017692

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(/N=C/N(C)C)ncnc21
InChIInChI=1S/C33H40N6O6Si/c1-22(40)43-28-26(18-42-46(33(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25)45-32(29(28)44-23(2)41)39-21-36-27-30(37-20-38(6)7)34-19-35-31(27)39/h8-17,19-21,26,28-29,32H,18H2,1-7H3/b37-20+/t26-,28-,29-,32-/m1/s1
InChIKeyPFEOIVCCVZPOIG-ZKNFFRRDSA-N
MW644.81 g/mol
LogP3.39
Rot. Bonds10

About [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate (PubChem CID 11017692) has the molecular formula C33H40N6O6Si and a molecular weight of 644.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
PubChem CID11017692
Molecular FormulaC33H40N6O6Si
Molecular Weight644.81 g/mol
Exact Mass644.28
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(/N=C/N(C)C)ncnc21
InChIInChI=1S/C33H40N6O6Si/c1-22(40)43-28-26(18-42-46(33(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25)45-32(29(28)44-23(2)41)39-21-36-27-30(37-20-38(6)7)34-19-35-31(27)39/h8-17,19-21,26,28-29,32H,18H2,1-7H3/b37-20+/t26-,28-,29-,32-/m1/s1
InChIKeyPFEOIVCCVZPOIG-ZKNFFRRDSA-N
XLogP3.39
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 159236977
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
CID 177495234
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
N'-[9-[(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 174104356
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(6-chloropurin-9-yl)-4-[[2-(9H-fluoren-1-yl)acetyl]amino]oxolan-3-yl] acetate
CID 87733230
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate (CID 11017692) is [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(/N=C/N(C)C)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is PFEOIVCCVZPOIG-ZKNFFRRDSA-N. The full InChI is InChI=1S/C33H40N6O6Si/c1-22(40)43-28-26(18-42-46(33(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25)45-32(29(28)44-23(2)41)39-21-36-27-30(37-20-38(6)7)34-19-35-31(27)39/h8-17,19-21,26,28-29,32H,18H2,1-7H3/b37-20+/t26-,28-,29-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 644.81 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 11017692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).