[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate

C41H49N5O10Si — CID 10771642

IUPAC[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@@]43OC(C)=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H49N5O10Si/c1-25(47)42-37-44-36(49)35-41(45-37,55-26(2)48)46(38(50)43-35)34-23-32(56-57(8,9)39(3,4)5)33(54-34)24-53-40(27-13-11-10-12-14-27,28-15-19-30(51-6)20-16-28)29-17-21-31(52-7)22-18-29/h10-22,32-34H,23-24H2,1-9H3,(H2,42,44,45,47,49)/t32-,33+,34+,41-/m0/s1
InChIKeyQUYOUQONPRCGBD-BFXKZGMSSA-N
MW799.95 g/mol
LogP5.23
Rot. Bonds12

About [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate

[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate (PubChem CID 10771642) has the molecular formula C41H49N5O10Si and a molecular weight of 799.95 g/mol. Its IUPAC name is [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate.

Molecular Properties

Compound Name[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
PubChem CID10771642
Molecular FormulaC41H49N5O10Si
Molecular Weight799.95 g/mol
Exact Mass799.32
IUPAC Name[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@@]43OC(C)=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H49N5O10Si/c1-25(47)42-37-44-36(49)35-41(45-37,55-26(2)48)46(38(50)43-35)34-23-32(56-57(8,9)39(3,4)5)33(54-34)24-53-40(27-13-11-10-12-14-27,28-15-19-30(51-6)20-16-28)29-17-21-31(52-7)22-18-29/h10-22,32-34H,23-24H2,1-9H3,(H2,42,44,45,47,49)/t32-,33+,34+,41-/m0/s1
InChIKeyQUYOUQONPRCGBD-BFXKZGMSSA-N
XLogP5.23
TPSA175.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.95
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
CID 10770856
[(4R)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
CID 10629519
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-4-[7-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxyheptoxy]-5-methylpyrimidin-2-one
CID 66559321
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102452925
2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
CID 140822380
9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
CID 174058210
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid
CID 10440895
3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
CID 140822394
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfamoylamino]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332011
(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
The IUPAC name of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate (CID 10771642) is [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate.
What is the SMILES notation for [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
The canonical SMILES for [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@@]43OC(C)=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
The InChIKey is QUYOUQONPRCGBD-BFXKZGMSSA-N. The full InChI is InChI=1S/C41H49N5O10Si/c1-25(47)42-37-44-36(49)35-41(45-37,55-26(2)48)46(38(50)43-35)34-23-32(56-57(8,9)39(3,4)5)33(54-34)24-53-40(27-13-11-10-12-14-27,28-15-19-30(51-6)20-16-28)29-17-21-31(52-7)22-18-29/h10-22,32-34H,23-24H2,1-9H3,(H2,42,44,45,47,49)/t32-,33+,34+,41-/m0/s1.
What are the key properties of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate has a molecular weight of 799.95 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate is sourced from PubChem (CID 10771642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).