propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C80H97F4N16O23P3 — CID 161108311

About propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 161108311) has the molecular formula C80H97F4N16O23P3 and a molecular weight of 1825.70 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 161108311
• Molecular Formula: C80H97F4N16O23P3
• Molecular Weight: 1825.70 g/mol
• Exact Mass: 1824.64
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(N)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(N)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(N)(C#CCF)[C@H]1O
• InChI: InChI=1S/C27H32F2N5O8P.C27H33FN5O8P.C26H32FN6O7P/c1-15(2)40-24(37)16(3)14-43(38,42-17-8-5-4-6-9-17)39-13-19-21(35)27(31,10-7-11-28)25(41-19)34-12-18(29)20-22(34)32-26(30)33-23(20)36;1-16(2)39-24(36)17(3)15-42(37,41-18-8-5-4-6-9-18)38-14-20-21(34)27(30,11-7-12-28)25(40-20)33-13-10-19-22(33)31-26(29)32-23(19)35;1-16(2)38-23(35)17(3)14-41(36,40-18-8-5-4-6-9-18)37-13-20-21(34)26(29,10-7-11-27)24(39-20)33-15-31-19-12-30-25(28)32-22(19)33/h4-6,8-9,12,15-16,19,21,25,35H,11,13-14,31H2,1-3H3,(H3,30,32,33,36);4-6,8-10,13,16-17,20-21,25,34H,12,14-15,30H2,1-3H3,(H3,29,31,32,35);4-6,8-9,12,15-17,20-21,24,34H,11,13-14,29H2,1-3H3,(H2,28,30,32)/t16-,19-,21+,25-,27?,43+;17-,20-,21+,25-,27?,42+;17-,20-,21+,24-,26?,41+/m111/s1/i13D2;14D2;13D2
• InChIKey: UJIZFVSTKIMFSN-MCHXCBDKSA-N
• XLogP: 6.58
• TPSA: 574.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1825.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 161108311) is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(N)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(N)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(N)(C#CCF)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is UJIZFVSTKIMFSN-MCHXCBDKSA-N. The full InChI is InChI=1S/C27H32F2N5O8P.C27H33FN5O8P.C26H32FN6O7P/c1-15(2)40-24(37)16(3)14-43(38,42-17-8-5-4-6-9-17)39-13-19-21(35)27(31,10-7-11-28)25(41-19)34-12-18(29)20-22(34)32-26(30)33-23(20)36;1-16(2)39-24(36)17(3)15-42(37,41-18-8-5-4-6-9-18)38-14-20-21(34)27(30,11-7-12-28)25(40-20)33-13-10-19-22(33)31-26(29)32-23(19)35;1-16(2)38-23(35)17(3)14-41(36,40-18-8-5-4-6-9-18)37-13-20-21(34)26(29,10-7-11-27)24(39-20)33-15-31-19-12-30-25(28)32-22(19)33/h4-6,8-9,12,15-16,19,21,25,35H,11,13-14,31H2,1-3H3,(H3,30,32,33,36);4-6,8-10,13,16-17,20-21,25,34H,12,14-15,30H2,1-3H3,(H3,29,31,32,35);4-6,8-9,12,15-17,20-21,24,34H,11,13-14,29H2,1-3H3,(H2,28,30,32)/t16-,19-,21+,25-,27?,43+;17-,20-,21+,25-,27?,42+;17-,20-,21+,24-,26?,41+/m111/s1/i13D2;14D2;13D2.

What are the key properties of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 1825.70 g/mol, XLogP of 6.58, 30 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 161108311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).