9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one

C22H40N4O5Si2 — CID 102507017

IUPAC9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(O)cnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40N4O5Si2/c1-21(2,3)32(7,8)29-12-16-15(31-33(9,10)22(4,5)6)11-17(30-16)25-13-23-18-19(25)24-14-26(28)20(18)27/h13-17,28H,11-12H2,1-10H3/t15-,16+,17+/m0/s1
InChIKeyFHURUHCOZUXIBZ-GVDBMIGSSA-N
MW496.76 g/mol
LogP4.53
Rot. Bonds6

About 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one

9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one (PubChem CID 102507017) has the molecular formula C22H40N4O5Si2 and a molecular weight of 496.76 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one
PubChem CID102507017
Molecular FormulaC22H40N4O5Si2
Molecular Weight496.76 g/mol
Exact Mass496.25
IUPAC Name9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(O)cnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40N4O5Si2/c1-21(2,3)32(7,8)29-12-16-15(31-33(9,10)22(4,5)6)11-17(30-16)25-13-23-18-19(25)24-14-26(28)20(18)27/h13-17,28H,11-12H2,1-10H3/t15-,16+,17+/m0/s1
InChIKeyFHURUHCOZUXIBZ-GVDBMIGSSA-N
XLogP4.53
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-ethenylpurin-9-yl)oxolan-2-yl]methoxy]-dimethylsilane
CID 171812020
2-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethanol
CID 59408165
[(1S,2S)-2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]cyclopropyl]methanol
CID 24895803
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
CID 11433206
[2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
CID 71817733
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,3-dihydro-1H-purin-6-one
CID 102378497
tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane
CID 101463064
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[(4-iodophenyl)methyl]purin-6-amine
CID 59736557
[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 24805985
tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(6-pyrrolo[2,3-b]pyridin-1-ylpurin-9-yl)oxolan-3-yl]oxy-dimethylsilane
CID 102387732
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine
CID 59736556

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one (CID 102507017) is 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(O)cnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one?
The InChIKey is FHURUHCOZUXIBZ-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H40N4O5Si2/c1-21(2,3)32(7,8)29-12-16-15(31-33(9,10)22(4,5)6)11-17(30-16)25-13-23-18-19(25)24-14-26(28)20(18)27/h13-17,28H,11-12H2,1-10H3/t15-,16+,17+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one?
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one has a molecular weight of 496.76 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one is sourced from PubChem (CID 102507017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).