tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C42H69N7O8Si2 — CID 172719203

IUPACtert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCNC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H69N7O8Si2/c1-39(2,3)54-37(51)28(47-38(52)55-40(4,5)6)22-23-43-24-29-31(56-58(13,14)41(7,8)9)32(57-59(15,16)42(10,11)12)36(53-29)49-26-46-30-33(44-25-45-34(30)49)48-35(50)27-20-18-17-19-21-27/h17-21,25-26,28-29,31-32,36,43H,22-24H2,1-16H3,(H,47,52)(H,44,45,48,50)/t28-,29+,31+,32+,36+/m0/s1
InChIKeyGGTCQWQROKXCQJ-NPEKYJGLSA-N
MW856.23 g/mol
LogP7.97
Rot. Bonds14

About tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 172719203) has the molecular formula C42H69N7O8Si2 and a molecular weight of 856.23 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID172719203
Molecular FormulaC42H69N7O8Si2
Molecular Weight856.23 g/mol
Exact Mass855.47
IUPAC Nametert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCNC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H69N7O8Si2/c1-39(2,3)54-37(51)28(47-38(52)55-40(4,5)6)22-23-43-24-29-31(56-58(13,14)41(7,8)9)32(57-59(15,16)42(10,11)12)36(53-29)49-26-46-30-33(44-25-45-34(30)49)48-35(50)27-20-18-17-19-21-27/h17-21,25-26,28-29,31-32,36,43H,22-24H2,1-16H3,(H,47,52)(H,44,45,48,50)/t28-,29+,31+,32+,36+/m0/s1
InChIKeyGGTCQWQROKXCQJ-NPEKYJGLSA-N
XLogP7.97
TPSA177.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.23
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
CID 174107022
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate
CID 174106765
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
1-[9-[(2R,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 123755856
methyl (2R,3R,4S)-2-(6-benzamidopurin-9-yl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-3-carboxylate
CID 14192254
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 166450496
N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
1-benzyl-3-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]urea
CID 56950105
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 172719203) is tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCNC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GGTCQWQROKXCQJ-NPEKYJGLSA-N. The full InChI is InChI=1S/C42H69N7O8Si2/c1-39(2,3)54-37(51)28(47-38(52)55-40(4,5)6)22-23-43-24-29-31(56-58(13,14)41(7,8)9)32(57-59(15,16)42(10,11)12)36(53-29)49-26-46-30-33(44-25-45-34(30)49)48-35(50)27-20-18-17-19-21-27/h17-21,25-26,28-29,31-32,36,43H,22-24H2,1-16H3,(H,47,52)(H,44,45,48,50)/t28-,29+,31+,32+,36+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 856.23 g/mol, XLogP of 7.97, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 172719203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).