ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate

C78H125FN14O33P4S4 — CID 160633910

About ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate

ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate (PubChem CID 160633910) has the molecular formula C78H125FN14O33P4S4 and a molecular weight of 2058.08 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
• PubChem CID: 160633910
• Molecular Formula: C78H125FN14O33P4S4
• Molecular Weight: 2058.08 g/mol
• Exact Mass: 2056.64
• IUPAC Name: ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@](C)(O)[C@@H]1O)SCC.CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(C)nc32)[C@](C)(F)[C@@H]1O)SCC.CCS[P@@](=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O.CCS[P@](=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C21H33FN5O7PS.C19H30N5O8PS.2C19H31N2O9PS/c1-7-31-18-15-17(24-13(5)25-18)27(11-23-15)20-21(6,22)16(28)14(34-20)10-33-35(30,36-9-3)26-12(4)19(29)32-8-2;1-6-30-17(27)10(3)23-33(29,34-7-2)31-8-12-14(25)19(5,28)18(32-12)24-9-20-13-15(24)21-11(4)22-16(13)26;2*1-6-32-31(27,20-12(4)17(25)29-11(2)3)28-10-14-16(24)19(5,26)18(30-14)21-8-7-13(22)9-15(21)23/h11-12,14,16,20,28H,7-10H2,1-6H3,(H,26,30);9-10,12,14,18,25,28H,6-8H2,1-5H3,(H,23,29)(H,21,22,26);2*7-8,11-12,14,16,18,24,26H,6,9-10H2,1-5H3,(H,20,27)/t12-,14-,16-,20-,21-,35-;10-,12-,14-,18-,19-,33-;12-,14-,16-,18-,19-,31+;12-,14-,16-,18-,19-,31-/m1111/s1
• InChIKey: RIGYXWVHHFNEGQ-YNAXZBLPSA-N
• XLogP: 5.69
• TPSA: 628.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.08
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate (CID 160633910) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@](C)(O)[C@@H]1O)SCC.CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(C)nc32)[C@](C)(F)[C@@H]1O)SCC.CCS[P@@](=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O.CCS[P@](=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

The InChIKey is RIGYXWVHHFNEGQ-YNAXZBLPSA-N. The full InChI is InChI=1S/C21H33FN5O7PS.C19H30N5O8PS.2C19H31N2O9PS/c1-7-31-18-15-17(24-13(5)25-18)27(11-23-15)20-21(6,22)16(28)14(34-20)10-33-35(30,36-9-3)26-12(4)19(29)32-8-2;1-6-30-17(27)10(3)23-33(29,34-7-2)31-8-12-14(25)19(5,28)18(32-12)24-9-20-13-15(24)21-11(4)22-16(13)26;2*1-6-32-31(27,20-12(4)17(25)29-11(2)3)28-10-14-16(24)19(5,26)18(30-14)21-8-7-13(22)9-15(21)23/h11-12,14,16,20,28H,7-10H2,1-6H3,(H,26,30);9-10,12,14,18,25,28H,6-8H2,1-5H3,(H,23,29)(H,21,22,26);2*7-8,11-12,14,16,18,24,26H,6,9-10H2,1-5H3,(H,20,27)/t12-,14-,16-,20-,21-,35-;10-,12-,14-,18-,19-,33-;12-,14-,16-,18-,19-,31+;12-,14-,16-,18-,19-,31-/m1111/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate?

ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate has a molecular weight of 2058.08 g/mol, XLogP of 5.69, 42 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 160633910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).