46780089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27 13 28 13 29 13 30 13 31 13 32 13 33 13 34 13 35 13 36 13 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 37 38 39 40 41 42 45 46 5 11 12 15 6 13 14 16 31 34 32 33 27 28 29 59 30 60 35 63 36 64 66 67 68 69 31 37 39 32 38 40 39 41 40 42 37 45 38 46 43 45 44 46 43 71 72 44 73 74 30 31 47 29 33 48 32 49 34 50 51 52 35 53 36 54 55 56 57 58 41 42 61 62 43 44 65 70 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 27 5 30 31 47 1 1 28 6 29 33 48 3 1 29 7 28 32 49 1 1 30 8 27 34 50 3 1 31 3 17 27 51 1 1 32 4 18 29 52 1 1 33 4 28 35 53 1 1 34 3 30 36 54 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 5.8379 4.7733 2.5753 3.4569 4.9251 4.1028 5.8046 3.2213 1.4586 0.5771 6.7508 6.2462 5.4437 4.0313 5.4296 5.5152 3.2152 4.0968 3.2152 4.0968 1.403 2.2845 0.5369 1.4185 1.403 2.2845 4.115 4.4102 4.9966 3.5287 3.5259 4.4074 3.4586 2.5771 2.4586 1.5771 2.269 3.1505 3.7988 4.6804 2.269 3.1505 1.403 2.2845 0.5369 1.4185 4.616 4.9124 5.4988 4.0309 4.3339 5.2154 3.2681 2.3865 2.4597 2.4576 1.5782 1.576 6.3714 3.637 4.4188 5.3004 1.1496 0.268 0 7.253 6.863 5.2531 4.1612 0.8816 0.866 1.9399 1.7476 2.8214 5.0513 16.4699 4.3759 13.4689 5.4596 15.7279 13.3771 6.6349 14.4724 5.3794 4.643 5.9642 17.2119 17.1403 4.1385 15.7995 3.1147 12.2077 1.5053 10.5983 3.31 12.403 1.81 10.903 0.31 9.403 4.8732 14.7763 13.9663 5.6833 4.0652 13.1583 14.4689 5.3759 14.4707 5.3776 2.81 11.903 2.31 11.403 1.81 10.903 1.31 10.403 2.81 11.903 4.508 15.1399 14.3298 6.0468 3.4761 12.5691 15.0589 5.9659 15.0907 13.8507 5.9976 4.7576 13.6283 7.0949 2.31 11.403 15.0099 5.9168 3.12 5.0066 6.0279 17.8018 17.7465 12.213 0 0 9.093 9.093 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 3 6 3 6 6 6 6 8 8 8 8 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 34 37 38 41 42 37 39 38 40 39 41 40 42 37 45 38 46 43 45 44 46 5 6 7 8 17 18 35 36 41 42 43 44 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 961 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC03000000000000000000000000000162C489002C580000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)-3-(2,3,4,5-13C4)oxolanyl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)-3-(2,3,4,5-13C4)oxolanyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(1<SUP>13</SUP>C)methyl)(2,3,4,5-<SUP>13</SUP>C<SUB>4</SUB>)oxolan-3-yl] dihydrogen phosphate;[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(1<SUP>13</SUP>C)methyl)(2,3,4,5-<SUP>13</SUP>C<SUB>4</SUB>)oxolan-3-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(oxidanyl(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(oxidanyl(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-2-adenin-9-yl-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-adenin-9-yl-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7?,10-;4-,6?,7+,10-/m11/s1/i2*1+1,4+1,6+1,7+1,10+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UQRXDDDXDPEXNS-SLSIEFPASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.15971795 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28N10O14P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[13C@H]3[13C@H]([13CH]([13C@H](O3)[13CH2]O)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)[13C@H]3[13C@H]([13CH]([13C@H](O3)[13CH2]O)O)OP(=O)(O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.15971795 46 8 6 2 0 0 0 10 2 -1