[(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate

C100H127ClF6N24O30S2 — CID 158105706

About [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate

[(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 158105706) has the molecular formula C100H127ClF6N24O30S2 and a molecular weight of 2358.83 g/mol. Its IUPAC name is [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
• PubChem CID: 158105706
• Molecular Formula: C100H127ClF6N24O30S2
• Molecular Weight: 2358.83 g/mol
• Exact Mass: 2356.82
• IUPAC Name: [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate
• SMILES: CC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H]1C.CC[C@]1(COC(=O)c2ccccc2)OC(n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@H]1C.CC[C@]1(COC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C.CC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@H]2C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@H]2C
• InChI: InChI=1S/C22H24ClN5O5.C19H24O7.C16H18F6N4O8S2.2C15H21N5O3.C13H19N5O4/c1-4-22(10-31-20(30)14-8-6-5-7-9-14)12(2)16(32-13(3)29)19(33-22)28-11-25-15-17(23)26-21(24)27-18(15)28;1-5-19(11-23-17(22)15-9-7-6-8-10-15)12(2)16(24-13(3)20)18(26-19)25-14(4)21;1-4-14(5-32-35(28,29)15(17,18)19)7(2)10(34-36(30,31)16(20,21)22)13(33-14)26-6-23-9-11(26)24-8(3)25-12(9)27;2*1-5-15-6-20(22-4)11(8(15)2)14(23-15)19-7-16-10-12(19)17-9(3)18-13(10)21;1-3-13(4-19)6(2)8(20)11(22-13)18-5-15-7-9(18)16-12(14)17-10(7)21/h5-9,11-12,16,19H,4,10H2,1-3H3,(H2,24,26,27);6-10,12,16,18H,5,11H2,1-4H3;6-7,10,13H,4-5H2,1-3H3,(H,24,25,27);2*7-8,11,14H,5-6H2,1-4H3,(H,17,18,21);5-6,8,11,19-20H,3-4H2,1-2H3,(H3,14,16,17,21)/t12-,16-,19?,22-;12-,16-,18+,19-;7-,10-,13-,14-;2*8-,11+,14-,15-;6-,8-,11-,13-/m111111/s1
• InChIKey: FPULNNCNTMQWED-IKDXZWFRSA-N
• XLogP: 8.83
• TPSA: 688.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 50
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2358.83
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate?

The IUPAC name of [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate (CID 158105706) is [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate.

What is the SMILES notation for [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate?

The canonical SMILES for [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate is CC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H]1C.CC[C@]1(COC(=O)c2ccccc2)OC(n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@H]1C.CC[C@]1(COC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C.CC[C@]1(COS(=O)(=O)C(F)(F)F)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@H]2C.CC[C@]12CN(OC)[C@H]([C@H](n3cnc4c(=O)[nH]c(C)nc43)O1)[C@H]2C.

What is the InChIKey of [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate?

The InChIKey is FPULNNCNTMQWED-IKDXZWFRSA-N. The full InChI is InChI=1S/C22H24ClN5O5.C19H24O7.C16H18F6N4O8S2.2C15H21N5O3.C13H19N5O4/c1-4-22(10-31-20(30)14-8-6-5-7-9-14)12(2)16(32-13(3)29)19(33-22)28-11-25-15-17(23)26-21(24)27-18(15)28;1-5-19(11-23-17(22)15-9-7-6-8-10-15)12(2)16(24-13(3)20)18(26-19)25-14(4)21;1-4-14(5-32-35(28,29)15(17,18)19)7(2)10(34-36(30,31)16(20,21)22)13(33-14)26-6-23-9-11(26)24-8(3)25-12(9)27;2*1-5-15-6-20(22-4)11(8(15)2)14(23-15)19-7-16-10-12(19)17-9(3)18-13(10)21;1-3-13(4-19)6(2)8(20)11(22-13)18-5-15-7-9(18)16-12(14)17-10(7)21/h5-9,11-12,16,19H,4,10H2,1-3H3,(H2,24,26,27);6-10,12,16,18H,5,11H2,1-4H3;6-7,10,13H,4-5H2,1-3H3,(H,24,25,27);2*7-8,11,14H,5-6H2,1-4H3,(H,17,18,21);5-6,8,11,19-20H,3-4H2,1-2H3,(H3,14,16,17,21)/t12-,16-,19?,22-;12-,16-,18+,19-;7-,10-,13-,14-;2*8-,11+,14-,15-;6-,8-,11-,13-/m111111/s1.

What are the key properties of [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate?

[(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 2358.83 g/mol, XLogP of 8.83, 28 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;2-amino-9-[(2R,3R,4R,5S)-5-ethyl-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one;[(2S,3R,4R,5R)-4,5-diacetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate;bis(9-[(1S,3R,4S,7R)-1-ethyl-5-methoxy-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one);[(2S,3R,4R,5R)-2-ethyl-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 158105706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).