(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile

C53H59FN6O5Si2 — CID 175677745

IUPAC(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile
SMILESCOc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@](C#N)(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C53H59FN6O5Si2/c1-50(2,3)66(8,9)65-45-43(54)48(64-52(45,34-55)35-63-67(51(4,5)6,41-26-18-12-19-27-41)42-28-20-13-21-29-42)60-36-56-44-46(60)57-49(58-47(44)61)59-53(37-22-14-10-15-23-37,38-24-16-11-17-25-38)39-30-32-40(62-7)33-31-39/h10-33,36,43,45,48H,35H2,1-9H3,(H2,57,58,59,61)/t43-,45+,48-,52-/m1/s1
InChIKeyPQQBRFZXULXVBZ-MWSUWHRASA-N
MW935.26 g/mol
LogP9.63
Rot. Bonds14

About (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile

(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile (PubChem CID 175677745) has the molecular formula C53H59FN6O5Si2 and a molecular weight of 935.26 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile
PubChem CID175677745
Molecular FormulaC53H59FN6O5Si2
Molecular Weight935.26 g/mol
Exact Mass934.41
IUPAC Name(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile
SMILESCOc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@](C#N)(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C53H59FN6O5Si2/c1-50(2,3)66(8,9)65-45-43(54)48(64-52(45,34-55)35-63-67(51(4,5)6,41-26-18-12-19-27-41)42-28-20-13-21-29-42)60-36-56-44-46(60)57-49(58-47(44)61)59-53(37-22-14-10-15-23-37,38-24-16-11-17-25-38)39-30-32-40(62-7)33-31-39/h10-33,36,43,45,48H,35H2,1-9H3,(H2,57,58,59,61)/t43-,45+,48-,52-/m1/s1
InChIKeyPQQBRFZXULXVBZ-MWSUWHRASA-N
XLogP9.63
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.26
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile 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

9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136635712
9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 174114286
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 140610559
9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 170387594
[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-prop-1-en-2-yloxolan-2-yl]methanol
CID 175934698
9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136506729
9-[(2R,3R,4R,5R)-5-(azidomethyl)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;bis(9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one);9-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 160658966
9-[(2R,4S,5S)-5-ethenyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 170213031
9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 136932597
N-[9-[(1R,3R,4R,5S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136748419
1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068671

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile (CID 175677745) is (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile is COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@](C#N)(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile?
The InChIKey is PQQBRFZXULXVBZ-MWSUWHRASA-N. The full InChI is InChI=1S/C53H59FN6O5Si2/c1-50(2,3)66(8,9)65-45-43(54)48(64-52(45,34-55)35-63-67(51(4,5)6,41-26-18-12-19-27-41)42-28-20-13-21-29-42)60-36-56-44-46(60)57-49(58-47(44)61)59-53(37-22-14-10-15-23-37,38-24-16-11-17-25-38)39-30-32-40(62-7)33-31-39/h10-33,36,43,45,48H,35H2,1-9H3,(H2,57,58,59,61)/t43-,45+,48-,52-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile?
(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile has a molecular weight of 935.26 g/mol, XLogP of 9.63, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluoro-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolane-2-carbonitrile is sourced from PubChem (CID 175677745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).