N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-bis(oxidanyl)-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-chloranyl-4-propan-2-ylsulfonyl-thiophene-2-carboxamide

Systemtic Name: N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-bis(oxidanyl)-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-chloranyl-4-propan-2-ylsulfonyl-thiophene-2-carboxamide Openeye Name: 3-chloro-N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-isopropylsulfonyl-thiophene-2-carboxamide CAS Name: 3-chloro-N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(1-oxopropylamino)cyclopentyl]-6-(2,2-diphenylethylamino)-2-purinyl]-3-pyrrolidinyl]-4-propan-2-ylsulfonyl-2-thiophenecarboxamide IUPAC Name: 3-chloro-N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide Traditional Name: 3-chloro-N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-propionamido-cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-isopropylsulfonyl-thiophene-2-carboxamide Formula: C39H45ClN8O6S2 MolecularWeight: 821.4076

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1CC(C(C1O)O)N2C=NC3=C2N=C(N=C3NCC(C4=CC=CC=C4)C5=CC=CC=C5)N6CCC(C6)NC(=O)C7=C(C(=CS7)S(=O)(=O)C(C)C)Cl

Isomeric SMILES

CCC(=O)N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C2N=C(N=C3NCC(C4=CC=CC=C4)C5=CC=CC=C5)N6CC[C@H](C6)NC(=O)C7=C(C(=CS7)S(=O)(=O)C(C)C)Cl

InChI

InChI=1S/C39H45ClN8O6S2/c1-4-30(49)44-27-17-28(34(51)33(27)50)48-21-42-32-36(41-18-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24)45-39(46-37(32)48)47-16-15-25(19-47)43-38(52)35-31(40)29(20-55-35)56(53,54)22(2)3/h5-14,20-22,25-28,33-34,50-51H,4,15-19H2,1-3H3,(H,43,52)(H,44,49)(H,41,45,46)/t25-,27+,28-,33-,34+/m1/s1