tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C43H62N5O10PSi — CID 54420583

IUPACtert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC(C=CP(=O)(OC(C)C)OC(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H62N5O10PSi/c1-30(2)57-59(51,58-31(3)4)26-25-32(28-54-60(43(11,12)13,33-21-17-15-18-22-33)34-23-19-16-20-24-34)27-53-47-29-44-35-36(47)45-38(46-37(35)52-14)48(39(49)55-41(5,6)7)40(50)56-42(8,9)10/h15-26,29-32H,27-28H2,1-14H3
InChIKeyWANFXBQBKGWXPU-UHFFFAOYSA-N
MW868.05 g/mol
LogP8.69
Rot. Bonds16

About tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 54420583) has the molecular formula C43H62N5O10PSi and a molecular weight of 868.05 g/mol. Its IUPAC name is tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID54420583
Molecular FormulaC43H62N5O10PSi
Molecular Weight868.05 g/mol
Exact Mass867.40
IUPAC Nametert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC(C=CP(=O)(OC(C)C)OC(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C43H62N5O10PSi/c1-30(2)57-59(51,58-31(3)4)26-25-32(28-54-60(43(11,12)13,33-21-17-15-18-22-33)34-23-19-16-20-24-34)27-53-47-29-44-35-36(47)45-38(46-37(35)52-14)48(39(49)55-41(5,6)7)40(50)56-42(8,9)10/h15-26,29-32H,27-28H2,1-14H3
InChIKeyWANFXBQBKGWXPU-UHFFFAOYSA-N
XLogP8.69
TPSA162.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.05
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10372184
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868
tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-5-ene-2-sulfinic acid
CID 145359346
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonyl-phenacylamino]pent-2-enoate
CID 11169377
benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56950896
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate
CID 10767091
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 54420583) is tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC(C=CP(=O)(OC(C)C)OC(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WANFXBQBKGWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N5O10PSi/c1-30(2)57-59(51,58-31(3)4)26-25-32(28-54-60(43(11,12)13,33-21-17-15-18-22-33)34-23-19-16-20-24-34)27-53-47-29-44-35-36(47)45-38(46-37(35)52-14)48(39(49)55-41(5,6)7)40(50)56-42(8,9)10/h15-26,29-32H,27-28H2,1-14H3.
What are the key properties of tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 868.05 g/mol, XLogP of 8.69, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 54420583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).