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]-N-[(4-iodophenyl)methyl]carbamate

C34H54IN5O5Si2 — CID 90985380

IUPACtert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-[(4-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(I)cc1)c1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C34H54IN5O5Si2/c1-32(2,3)44-31(41)39(19-23-14-16-24(35)17-15-23)29-28-30(37-21-36-29)40(22-38-28)27-18-25(45-47(12,13)34(7,8)9)26(43-27)20-42-46(10,11)33(4,5)6/h14-17,21-22,25-27H,18-20H2,1-13H3/t25-,26+,27+/m0/s1
InChIKeyYPNVGRSXQUSRIW-OYUWMTPXSA-N
MW795.91 g/mol
LogP9.07
Rot. Bonds9

About 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]-N-[(4-iodophenyl)methyl]carbamate

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]-N-[(4-iodophenyl)methyl]carbamate (PubChem CID 90985380) has the molecular formula C34H54IN5O5Si2 and a molecular weight of 795.91 g/mol. Its IUPAC name is 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]-N-[(4-iodophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-[(4-iodophenyl)methyl]carbamate
PubChem CID90985380
Molecular FormulaC34H54IN5O5Si2
Molecular Weight795.91 g/mol
Exact Mass795.27
IUPAC Nametert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-[(4-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(I)cc1)c1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C34H54IN5O5Si2/c1-32(2,3)44-31(41)39(19-23-14-16-24(35)17-15-23)29-28-30(37-21-36-29)40(22-38-28)27-18-25(45-47(12,13)34(7,8)9)26(43-27)20-42-46(10,11)33(4,5)6/h14-17,21-22,25-27H,18-20H2,1-13H3/t25-,26+,27+/m0/s1
InChIKeyYPNVGRSXQUSRIW-OYUWMTPXSA-N
XLogP9.07
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.91
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-N-[(4-iodophenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-[(4-iodophenyl)methyl]carbamate
CID 59736559
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
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
diethyl 2-[[(3S)-5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-(2-methoxypropan-2-yloxy)oxolan-2-yl]methoxy]propanedioate;ethane
CID 142470468
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
(1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 10440785
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
[(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-[[(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
N-benzyl-N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 11765549
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

Frequently Asked Questions

What is the IUPAC name of 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]-N-[(4-iodophenyl)methyl]carbamate?
The IUPAC name of 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]-N-[(4-iodophenyl)methyl]carbamate (CID 90985380) is 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]-N-[(4-iodophenyl)methyl]carbamate.
What is the SMILES notation for 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]-N-[(4-iodophenyl)methyl]carbamate?
The canonical SMILES for 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]-N-[(4-iodophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(I)cc1)c1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 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]-N-[(4-iodophenyl)methyl]carbamate?
The InChIKey is YPNVGRSXQUSRIW-OYUWMTPXSA-N. The full InChI is InChI=1S/C34H54IN5O5Si2/c1-32(2,3)44-31(41)39(19-23-14-16-24(35)17-15-23)29-28-30(37-21-36-29)40(22-38-28)27-18-25(45-47(12,13)34(7,8)9)26(43-27)20-42-46(10,11)33(4,5)6/h14-17,21-22,25-27H,18-20H2,1-13H3/t25-,26+,27+/m0/s1.
What are the key properties of 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]-N-[(4-iodophenyl)methyl]carbamate?
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]-N-[(4-iodophenyl)methyl]carbamate has a molecular weight of 795.91 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[(4-iodophenyl)methyl]carbamate is sourced from PubChem (CID 90985380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).