[(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

C43H42ClN5O5Si — CID 87733230

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H](NC(=O)Cc2cccc3c2Cc2ccccc2-3)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C43H42ClN5O5Si/c1-27(50)53-39-37(48-36(51)23-29-15-13-21-33-32-20-12-11-14-28(32)22-34(29)33)35(54-42(39)49-26-47-38-40(44)45-25-46-41(38)49)24-52-55(43(2,3)4,30-16-7-5-8-17-30)31-18-9-6-10-19-31/h5-21,25-26,35,37,39,42H,22-24H2,1-4H3,(H,48,51)/t35-,37-,39-,42-/m1/s1
InChIKeyBQRILBASVBNNSQ-XXEKRNSPSA-N
MW772.38 g/mol
LogP6.18
Rot. Bonds10

About [(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

[(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 (PubChem CID 87733230) has the molecular formula C43H42ClN5O5Si and a molecular weight of 772.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87733230
Molecular FormulaC43H42ClN5O5Si
Molecular Weight772.38 g/mol
Exact Mass771.26
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H](NC(=O)Cc2cccc3c2Cc2ccccc2-3)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C43H42ClN5O5Si/c1-27(50)53-39-37(48-36(51)23-29-15-13-21-33-32-20-12-11-14-28(32)22-34(29)33)35(54-42(39)49-26-47-38-40(44)45-25-46-41(38)49)24-52-55(43(2,3)4,30-16-7-5-8-17-30)31-18-9-6-10-19-31/h5-21,25-26,35,37,39,42H,22-24H2,1-4H3,(H,48,51)/t35-,37-,39-,42-/m1/s1
InChIKeyBQRILBASVBNNSQ-XXEKRNSPSA-N
XLogP6.18
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.38
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 102103458
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59738129
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
CID 11038066

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H](NC(=O)Cc2cccc3c2Cc2ccccc2-3)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(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?
The InChIKey is BQRILBASVBNNSQ-XXEKRNSPSA-N. The full InChI is InChI=1S/C43H42ClN5O5Si/c1-27(50)53-39-37(48-36(51)23-29-15-13-21-33-32-20-12-11-14-28(32)22-34(29)33)35(54-42(39)49-26-47-38-40(44)45-25-46-41(38)49)24-52-55(43(2,3)4,30-16-7-5-8-17-30)31-18-9-6-10-19-31/h5-21,25-26,35,37,39,42H,22-24H2,1-4H3,(H,48,51)/t35-,37-,39-,42-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 772.38 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87733230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).