24867484 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 17 16 15 11 8 8 8 8 8 8 7 7 7 7 7 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 4 1 9 -1 1 2 2 3 3 3 3 4 5 5 6 7 8 8 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 23 25 26 26 27 27 28 28 29 29 30 30 31 22 26 6 7 9 10 9 17 19 16 20 18 38 19 21 22 22 23 21 25 24 25 24 40 41 17 18 32 20 33 19 34 35 36 37 23 24 39 27 28 29 42 30 43 31 44 31 45 1 1 1 1 1 1 2 7 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 16 6 18 17 32 2 1 17 5 16 20 33 1 1 18 8 16 19 34 1 1 19 5 18 11 35 2 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 10.7062 8.0348 3.5 2 6.1783 4.366 3.5 6.4889 2.5 3 7.7619 9.2917 8.1393 9.8341 10.9908 5.232 5.232 6.1783 6.7619 4.366 8.3455 8.3455 9.296 10.0403 8.8836 8.7027 9.6812 8.392 10.349 9.0599 10.0384 5.322 5.322 6.7908 7.0436 3.9675 4.7646 6.0749 8.7557 11.4523 11.1187 9.8738 7.7853 10.9557 8.8672 -3.5918 -0.6146 1.6407 0.7747 0.336 2.1407 0.6407 2.8959 1.6407 2.5067 1.1407 0.6407 2.9239 3.2811 1.9919 1.6407 0.6407 1.9454 1.1407 0.1407 1.9454 0.336 1.6348 2.3026 3.5918 -1.3589 -1.1526 -2.3094 -1.897 -3.0537 -2.8475 2.4859 -0.2045 2.0416 0.5884 -0.3343 -0.3343 3.3574 4.1984 2.406 1.3853 -0.5633 -2.4372 -1.7691 -3.643 8 8 8 8 8 8 8 8 6 5 6 5 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 14 16 17 18 19 21 23 26 26 27 28 29 30 21 22 22 23 21 25 24 25 32 33 8 11 23 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB8224400000000000000000000000001624000003C488000000000005801FC00001E0610082000081EE1D72635F1BF4C1718A0412663648082D02D711DB009D8382856988B7822E1DB509E64082F8002DB8827F030020000020000000000000004000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfanyl-purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-[(4-chlorophenyl)thio]-9-purinyl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4<I>a</I><I>R</I>,6<I>S</I>,7<I>S</I>,7<I>a</I><I>S</I>)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4aR,6S,7S,7aS)-6-[6-azanyl-8-(4-chlorophenyl)sulfanyl-purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-[(4-chlorophenyl)thio]purin-9-yl]-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15ClN5O6PS.Na/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12;/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20);/q;+1/p-1/t9-,11+,12-,15+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YIJFVHMIFGLKQL-ICPFZEBASA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.9988633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14ClN5NaO6PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]2[C@H]([C@@H]([C@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.9988633 31 4 4 0 0 0 0 0 2 -1