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Dmt-2'fluoro-da (bz) amidite

CAT: 0127-BUP18712Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP18712Size:500 mg
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CAS Number
136834-22-5
Purity
=98%
Smiles
COc1ccc(cc1)C(OC[C@H]1O[C@H]([C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)n1cnc2c(NC(=O)c3ccccc3)ncnc12)(c1ccccc1)c1ccc(OC)cc1

Chemical Information

N-(9-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)-phenylmethoxy)methyl)-4-(2-cyanoethoxy-(di(propan-2-yl)amino)phosphanyl)oxy-3-fluorooxolan-2-yl)purin-6-yl)benzamide
CAS Number136834-22-5
PubChem CID12042896
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
Molecular FormulaC47H51FN7O7P
Molecular Weight875.9
XLogP7.5
Topological Polar Surface Area155
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count63
Formal Charge0
Complexity1420
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1F)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56)33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36/h7-12,14-25,29-32,39-40,42,46H,13,27-28H2,1-6H3,(H,50,51,53,56)/t39-,40-,42-,46-,63?/m1/s1
InChIKey
VCCMVPDSLHFCBB-MSIRFHFKSA-N
Chemical Structure
2D Structure
2D structure of N-(9-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)-phenylmethoxy)methyl)-4-(2-cyanoethoxy-(di(propan-2-yl)amino)phosphanyl)oxy-3-fluorooxolan-2-yl)purin-6-yl)benzamide
CAS: 136834-22-5
CID: 12042896
Formula: C47H51FN7O7P
MW: 875.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.9
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass875.35716215
Monoisotopic Mass875.35716215
Topological Polar Surface Area155 Ų
Heavy Atom Count63
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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MBS5797820Dmt-2'fluoro-da(bz) amidite
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