tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H58FN5O6Si2 — CID 156903592

IUPACtert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C1[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(F)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58FN5O6Si2/c1-22-23(18-24(46-48(16,17)33(11,12)13)34(22,35)19-43-47(14,15)32(8,9)10)39-21-38-25-26(39)36-20-37-27(25)40(28(41)44-30(2,3)4)29(42)45-31(5,6)7/h20-21,23-24H,1,18-19H2,2-17H3/t23-,24-,34+/m0/s1
InChIKeyIHRPJVBPEZCEFZ-UBWLVADZSA-N
MW708.04 g/mol
LogP9.12
Rot. Bonds7

About tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156903592) has the molecular formula C34H58FN5O6Si2 and a molecular weight of 708.04 g/mol. Its IUPAC name is tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156903592
Molecular FormulaC34H58FN5O6Si2
Molecular Weight708.04 g/mol
Exact Mass707.39
IUPAC Nametert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C1[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(F)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58FN5O6Si2/c1-22-23(18-24(46-48(16,17)33(11,12)13)34(22,35)19-43-47(14,15)32(8,9)10)39-21-38-25-26(39)36-20-37-27(25)40(28(41)44-30(2,3)4)29(42)45-31(5,6)7/h20-21,23-24H,1,18-19H2,2-17H3/t23-,24-,34+/m0/s1
InChIKeyIHRPJVBPEZCEFZ-UBWLVADZSA-N
XLogP9.12
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.04
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141214551
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
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
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
ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 164935162
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58451192
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
CID 175677736
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
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-2-yl]methanol
CID 18650236
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate
CID 10529382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156903592) is tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C1[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(F)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IHRPJVBPEZCEFZ-UBWLVADZSA-N. The full InChI is InChI=1S/C34H58FN5O6Si2/c1-22-23(18-24(46-48(16,17)33(11,12)13)34(22,35)19-43-47(14,15)32(8,9)10)39-21-38-25-26(39)36-20-37-27(25)40(28(41)44-30(2,3)4)29(42)45-31(5,6)7/h20-21,23-24H,1,18-19H2,2-17H3/t23-,24-,34+/m0/s1.
What are the key properties of tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 708.04 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156903592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).