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1207561-02-1 | IMidodicarbonic acid, 2-[1-[(3aS,4R,6aR)-3a,6a-dihydro-2,2-diMethyl-6-[(triphenylMethoxy)Methyl]-4H-cyclopenta-1,3-dioxol-4-yl]-1H-iMidazo[4,5-c]pyridin-4-yl]-, 1,3-bis(1,1-diMethylethyl) ester
CAS No: 1207561-02-1 Catalog No: AG008TGW MDL No:
Product Description
Catalog Number:
AG008TGW
Chemical Name:
IMidodicarbonic acid, 2-[1-[(3aS,4R,6aR)-3a,6a-dihydro-2,2-diMethyl-6-[(triphenylMethoxy)Methyl]-4H-cyclopenta-1,3-dioxol-4-yl]-1H-iMidazo[4,5-c]pyridin-4-yl]-, 1,3-bis(1,1-diMethylethyl) ester
CAS Number:
1207561-02-1
Molecular Formula:
C44H48N4O7
Molecular Weight:
744.8745
IUPAC Name:
tert-butyl N-[1-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]imidazo[4,5-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
InChI:
InChI=1S/C44H48N4O7/c1-41(2,3)54-39(49)48(40(50)55-42(4,5)6)38-35-33(24-25-45-38)47(28-46-35)34-26-29(36-37(34)53-43(7,8)52-36)27-51-44(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-26,28,34,36-37H,27H2,1-8H3/t34-,36-,37+/m1/s1
InChI Key:
ITMFPYAHUUMTFJ-XBWIZHKTSA-N
SMILES:
O=C(N(c1nccc2c1ncn2[C@@H]1C=C([C@@H]2[C@H]1OC(O2)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)OC(C)(C)C
Properties
Complexity:
1300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
744.352g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
744.889g/mol
Monoisotopic Mass:
744.352g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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