[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate

C25H41N5O9Si2 — CID 102072045

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OCCO[Si](C)(C)C)nc(NC(=O)OCC[Si](C)(C)C)nc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C25H41N5O9Si2/c1-16(31)36-14-19-18(38-17(2)32)13-20(39-19)30-15-26-21-22(30)27-24(29-25(33)35-11-12-40(3,4)5)28-23(21)34-9-10-37-41(6,7)8/h15,18-20H,9-14H2,1-8H3,(H,27,28,29,33)/t18-,19+,20+/m0/s1
InChIKeyUICBNWSIUKGOHX-XUVXKRRUSA-N
MW611.80 g/mol
LogP3.73
Rot. Bonds13

About [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 102072045) has the molecular formula C25H41N5O9Si2 and a molecular weight of 611.80 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID102072045
Molecular FormulaC25H41N5O9Si2
Molecular Weight611.80 g/mol
Exact Mass611.24
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OCCO[Si](C)(C)C)nc(NC(=O)OCC[Si](C)(C)C)nc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C25H41N5O9Si2/c1-16(31)36-14-19-18(38-17(2)32)13-20(39-19)30-15-26-21-22(30)27-24(29-25(33)35-11-12-40(3,4)5)28-23(21)34-9-10-37-41(6,7)8/h15,18-20H,9-14H2,1-8H3,(H,27,28,29,33)/t18-,19+,20+/m0/s1
InChIKeyUICBNWSIUKGOHX-XUVXKRRUSA-N
XLogP3.73
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 144545342
[(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 102485573

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate (CID 102072045) is [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(OCCO[Si](C)(C)C)nc(NC(=O)OCC[Si](C)(C)C)nc32)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is UICBNWSIUKGOHX-XUVXKRRUSA-N. The full InChI is InChI=1S/C25H41N5O9Si2/c1-16(31)36-14-19-18(38-17(2)32)13-20(39-19)30-15-26-21-22(30)27-24(29-25(33)35-11-12-40(3,4)5)28-23(21)34-9-10-37-41(6,7)8/h15,18-20H,9-14H2,1-8H3,(H,27,28,29,33)/t18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 611.80 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 102072045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).