methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C80H137F4N17O29P6 — CID 159469758

About methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 159469758) has the molecular formula C80H137F4N17O29P6 and a molecular weight of 2062.90 g/mol. Its IUPAC name is methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 159469758
• Molecular Formula: C80H137F4N17O29P6
• Molecular Weight: 2062.90 g/mol
• Exact Mass: 2061.81
• IUPAC Name: methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• SMILES: C.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1(C)COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(F)(F)C1(C)COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)C(C)(COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@H]3F)c2n1
• InChI: InChI=1S/C27H44F2N6O9P2.C27H46FN7O9P2.C25H43FN4O11P2.CH4/c1-15(2)42-23(36)17(5)33-45(8,38)40-12-20-26(7,13-41-46(9,39)34-18(6)24(37)43-16(3)4)27(28,29)25(44-20)35-14-32-21-19(30)10-11-31-22(21)35;1-14(2)42-25(36)16(5)33-45(9,38)40-11-19-27(8,12-41-46(10,39)34-17(6)26(37)43-15(3)4)21(28)24(44-19)35-13-30-20-22(29)31-18(7)32-23(20)35;1-14(2)39-22(32)16(5)28-42(8,35)37-12-18-25(7,13-38-43(9,36)29-17(6)23(33)40-15(3)4)20(26)21(41-18)30-11-10-19(31)27-24(30)34;/h10-11,14-18,20,25H,12-13H2,1-9H3,(H2,30,31)(H,33,38)(H,34,39);13-17,19,21,24H,11-12H2,1-10H3,(H,33,38)(H,34,39)(H2,29,31,32);10-11,14-18,20-21H,12-13H2,1-9H3,(H,28,35)(H,29,36)(H,27,31,34);1H4/t17-,18-,20+,25+,26?,45?,46?;16-,17-,19+,21-,24+,27?,45?,46?;16-,17-,18+,20+,21+,25?,42?,43?;/m000./s1
• InChIKey: LVQPZZPJFGTOHO-HGOFBUOXSA-N
• XLogP: 10.54
• TPSA: 596.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 45
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.90
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 159469758) is methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

What is the SMILES notation for methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is C.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1(C)COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(F)(F)C1(C)COP(C)(=O)N[C@@H](C)C(=O)OC(C)C.Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)C(C)(COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)[C@H]3F)c2n1.

What is the InChIKey of methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The InChIKey is LVQPZZPJFGTOHO-HGOFBUOXSA-N. The full InChI is InChI=1S/C27H44F2N6O9P2.C27H46FN7O9P2.C25H43FN4O11P2.CH4/c1-15(2)42-23(36)17(5)33-45(8,38)40-12-20-26(7,13-41-46(9,39)34-18(6)24(37)43-16(3)4)27(28,29)25(44-20)35-14-32-21-19(30)10-11-31-22(21)35;1-14(2)42-25(36)16(5)33-45(9,38)40-11-19-27(8,12-41-46(10,39)34-17(6)26(37)43-15(3)4)21(28)24(44-19)35-13-30-20-22(29)31-18(7)32-23(20)35;1-14(2)39-22(32)16(5)28-42(8,35)37-12-18-25(7,13-38-43(9,36)29-17(6)23(33)40-15(3)4)20(26)21(41-18)30-11-10-19(31)27-24(30)34;/h10-11,14-18,20,25H,12-13H2,1-9H3,(H2,30,31)(H,33,38)(H,34,39);13-17,19,21,24H,11-12H2,1-10H3,(H,33,38)(H,34,39)(H2,29,31,32);10-11,14-18,20-21H,12-13H2,1-9H3,(H,28,35)(H,29,36)(H,27,31,34);1H4/t17-,18-,20+,25+,26?,45?,46?;16-,17-,19+,21-,24+,27?,45?,46?;16-,17-,18+,20+,21+,25?,42?,43?;/m000./s1.

What are the key properties of methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 2062.90 g/mol, XLogP of 10.54, 45 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for methane;propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-methyl-3-[[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 159469758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).