6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine
Properties
- Molecular formula
- C53H49N5O4
- Molar mass
- 820.01 g/mol
- Exact mass
- 819.3785 Da
- logP
- 10.74Crippen estimate
- Polar surface area
- 92.6 Ų
- H-bond donors / acceptors
- 1 / 8
- Rotatable bonds
- 17
- Stereocentres
- S, Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
142217-80-9SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5[C@H]7CC([C@@H](C7=C)COCC8=CC=CC=C8)OCC9=CC=CC=C9InChIKey
OXHGMTPGAFKZHK-SHRDPCBYSA-NInChI
InChI=1S/C53H49N5O4/c1-38-46(36-60-33-39-18-8-3-9-19-39)48(61-34-40-20-10-4-11-21-40)32-47(38)58-37-54-49-50(58)55-52(56-51(49)62-35-41-22-12-5-13-23-41)57-53(42-24-14-6-15-25-42,43-26-16-7-17-27-43)44-28-30-45(59-2)31-29-44/h3-31,37,46-48H,1,32-36H2,2H3,(H,55,56,57)/t46-,47+,48?/m1/s1Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.64 (s, 1H), 7.36 (m, J = 7.7, 1.6 Hz, 4H), 7.36 (m, J = 7.7 Hz, 4H), 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.27 (d, J = 7.7 Hz, 2H), 6.88 (d, J = 7.7 Hz, 2H), 5.15 (t, J = 7.0 Hz, 1H), 5.09 (s, 2H), 4.95 (d, J = 1.4 Hz, 1H), 4.87 (d, J = 1.4 Hz, 1H), 4.54 (s, 2H), 4.54 (s, 2H), 3.87 (q, J = 7.0 Hz, 1H), 3.80 (s, 3H), 3.60 (br s, 1H), 3.55 (d, J = 7.0 Hz, 2H), 2.96 (q, J = 7.0 Hz, 1H), 2.70 (t, J = 7.0 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 182.2, 178.6, 158.0, 155.4, 143.2, 140.8, 140.8, 140.8, 139.4, 135.5, 134.4, 131.3, 128.5, 128.5, 128.5, 128.4, 128.0, 127.5, 127.5, 127.5, 127.0, 126.9, 126.9, 126.9, 126.6, 114.0, 105.4, 82.4, 78.4, 74.8, 72.7, 71.3, 70.9, 70.5, 56.0, 46.8, 32.9.[M + H]+
[M + H]+ Calcd for C53H50N5O4 820.3857[M + Na]+
[M + Na]+ Calcd for C53H49N5NaO4 842.3677[M − H]−
[M − H]− Calcd for C53H48N5O4 818.3712Elemental analysis
Anal. Calcd for C53H49N5O4: C, 77.63; H, 6.02; N, 8.54.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 6-(Benzyloxy)-9-((1S,3S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine
Work with 6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine
Similar compounds
(2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol142217-78-570 % similar
6-(Benzyloxy)-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-9H-purin-2-amine204845-95-466 % similar
2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one142217-81-053 % similar
(1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol142217-77-443 % similar
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5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)guanosine68892-41-131 % similar
5'-DMT-Bz-rA81246-82-431 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.