[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C141H202Cl6N36O44P6S — CID 157121977

About [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 157121977) has the molecular formula C141H202Cl6N36O44P6S and a molecular weight of 3536.00 g/mol. Its IUPAC name is [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 157121977
• Molecular Formula: C141H202Cl6N36O44P6S
• Molecular Weight: 3536.00 g/mol
• Exact Mass: 3531.10
• IUPAC Name: [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(Cl)[C@@H]1O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(C)COC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(C)COC(=O)C(C)C)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(COC(=O)C(C)C)CC(C)C)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(COC(=O)C(C)C)Cc3ccccc3)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(C)COC(=O)C(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl
• InChI: InChI=1S/C26H36ClN6O8P.C26H34ClN6O7P.C25H34ClN6O8PS.C23H36ClN6O7P.C21H32ClN6O7P.C20H30ClN6O7P/c1-6-37-22-19-21(30-25(28)31-22)33(14-29-19)24-26(5,27)20(34)18(40-24)13-39-42(36,41-17-10-8-7-9-11-17)32-16(4)12-38-23(35)15(2)3;1-5-36-22-19-21(30-25(28)31-22)33(14-29-19)24-26(4,27)20-18(39-24)13-38-41(35,40-20)32-17(12-37-23(34)15(2)3)11-16-9-7-6-8-10-16;1-24(2,13-33)22(36)42-10-9-38-41(37,29-11-15-7-5-4-6-8-15)39-12-16-18(34)25(3,26)21(40-16)32-14-28-17-19(32)30-23(27)31-20(17)35;1-7-33-19-16-18(27-22(25)28-19)30(11-26-16)21-23(6,24)17-15(36-21)10-35-38(32,37-17)29-14(8-12(2)3)9-34-20(31)13(4)5;1-7-31-16-13-15(25-19(23)26-16)28(10-24-13)17-21(6,22)14-12(34-17)9-33-36(30,35-14)27-11(2)8-32-18(29)20(3,4)5;1-6-30-16-13-15(24-19(22)25-16)27(9-23-13)18-20(5,21)14-12(33-18)8-32-35(29,34-14)26-11(4)7-31-17(28)10(2)3/h7-11,14-16,18,20,24,34H,6,12-13H2,1-5H3,(H,32,36)(H2,28,30,31);6-10,14-15,17-18,20,24H,5,11-13H2,1-4H3,(H,32,35)(H2,28,30,31);4-8,14,16,18,21,33-34H,9-13H2,1-3H3,(H,29,37)(H3,27,30,31,35);11-15,17,21H,7-10H2,1-6H3,(H,29,32)(H2,25,27,28);10-12,14,17H,7-9H2,1-6H3,(H,27,30)(H2,23,25,26);9-12,14,18H,6-8H2,1-5H3,(H,26,29)(H2,22,24,25)/t16?,18-,20-,24-,26-,42?;17?,18-,20-,24-,26-,41?;16-,18-,21-,25-,41?;14?,15-,17-,21-,23-,38?;11?,12-,14-,17-,21-,36?;11?,12-,14-,18-,20-,35?/m111111/s1
• InChIKey: AIBPHUUNPJEWGP-YJRPQIJOSA-N
• XLogP: 17.86
• TPSA: 1033.84 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 74
• Rotatable Bonds: 61
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3536.00
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	74

Frequently Asked Questions

What is the IUPAC name of [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 157121977) is [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(Cl)[C@@H]1O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(C)COC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(C)COC(=O)C(C)C)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(COC(=O)C(C)C)CC(C)C)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(NC(COC(=O)C(C)C)Cc3ccccc3)O[C@H]2[C@@]1(C)Cl.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(C)COC(=O)C(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)Cl.

What is the InChIKey of [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is AIBPHUUNPJEWGP-YJRPQIJOSA-N. The full InChI is InChI=1S/C26H36ClN6O8P.C26H34ClN6O7P.C25H34ClN6O8PS.C23H36ClN6O7P.C21H32ClN6O7P.C20H30ClN6O7P/c1-6-37-22-19-21(30-25(28)31-22)33(14-29-19)24-26(5,27)20(34)18(40-24)13-39-42(36,41-17-10-8-7-9-11-17)32-16(4)12-38-23(35)15(2)3;1-5-36-22-19-21(30-25(28)31-22)33(14-29-19)24-26(4,27)20-18(39-24)13-38-41(35,40-20)32-17(12-37-23(34)15(2)3)11-16-9-7-6-8-10-16;1-24(2,13-33)22(36)42-10-9-38-41(37,29-11-15-7-5-4-6-8-15)39-12-16-18(34)25(3,26)21(40-16)32-14-28-17-19(32)30-23(27)31-20(17)35;1-7-33-19-16-18(27-22(25)28-19)30(11-26-16)21-23(6,24)17-15(36-21)10-35-38(32,37-17)29-14(8-12(2)3)9-34-20(31)13(4)5;1-7-31-16-13-15(25-19(23)26-16)28(10-24-13)17-21(6,22)14-12(34-17)9-33-36(30,35-14)27-11(2)8-32-18(29)20(3,4)5;1-6-30-16-13-15(24-19(22)25-16)27(9-23-13)18-20(5,21)14-12(33-18)8-32-35(29,34-14)26-11(4)7-31-17(28)10(2)3/h7-11,14-16,18,20,24,34H,6,12-13H2,1-5H3,(H,32,36)(H2,28,30,31);6-10,14-15,17-18,20,24H,5,11-13H2,1-4H3,(H,32,35)(H2,28,30,31);4-8,14,16,18,21,33-34H,9-13H2,1-3H3,(H,29,37)(H3,27,30,31,35);11-15,17,21H,7-10H2,1-6H3,(H,29,32)(H2,25,27,28);10-12,14,17H,7-9H2,1-6H3,(H,27,30)(H2,23,25,26);9-12,14,18H,6-8H2,1-5H3,(H,26,29)(H2,22,24,25)/t16?,18-,20-,24-,26-,42?;17?,18-,20-,24-,26-,41?;16-,18-,21-,25-,41?;14?,15-,17-,21-,23-,38?;11?,12-,14-,17-,21-,36?;11?,12-,14-,18-,20-,35?/m111111/s1.

What are the key properties of [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 3536.00 g/mol, XLogP of 17.86, 61 rotatable bonds, 16 hydrogen bond donors, and 74 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-4-methylpentyl] 2-methylpropanoate;[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-phenylpropyl] 2-methylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2,2-dimethylpropanoate;2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl 2-methylpropanoate;2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl 2-methylpropanoate;S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 157121977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).