1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C117H151F10N23O36P4 — CID 159995564

About 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159995564) has the molecular formula C117H151F10N23O36P4 and a molecular weight of 2769.50 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159995564
• Molecular Formula: C117H151F10N23O36P4
• Molecular Weight: 2769.50 g/mol
• Exact Mass: 2767.95
• IUPAC Name: 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.Cc1cc2c(ncn2[C@@H]2O[C@](F)(CO)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1
• InChI: InChI=1S/4C26H34F2N5O8P.C13H15F2N3O4/c4*1-7-37-21-19-20(30-17(5)31-21)33(14-29-19)24-25(6,27)23(35)26(28,40-24)13-38-42(36,41-18-11-9-8-10-12-18)32-16(4)22(34)39-15(2)3;1-6-3-7-8(9(20)17-6)16-5-18(7)11-12(2,14)10(21)13(15,4-19)22-11/h4*8-12,14-16,23-24,35H,7,13H2,1-6H3,(H,32,36);3,5,10-11,19,21H,4H2,1-2H3,(H,17,20)/t16?,23-,24+,25+,26+,42?;16?,23-,24+,25+,26+,42+;16?,23-,24+,25+,26+,42-;16-,23-,24+,25+,26+,42+;10-,11+,12+,13+/m00000/s1
• InChIKey: OHMRCZJQJJIRIW-KILBOKDGSA-N
• XLogP: 16.11
• TPSA: 724.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 54
• Rotatable Bonds: 50
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.50
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	54

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 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159995564) is 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.Cc1cc2c(ncn2[C@@H]2O[C@](F)(CO)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OHMRCZJQJJIRIW-KILBOKDGSA-N. The full InChI is InChI=1S/4C26H34F2N5O8P.C13H15F2N3O4/c4*1-7-37-21-19-20(30-17(5)31-21)33(14-29-19)24-25(6,27)23(35)26(28,40-24)13-38-42(36,41-18-11-9-8-10-12-18)32-16(4)22(34)39-15(2)3;1-6-3-7-8(9(20)17-6)16-5-18(7)11-12(2,14)10(21)13(15,4-19)22-11/h4*8-12,14-16,23-24,35H,7,13H2,1-6H3,(H,32,36);3,5,10-11,19,21H,4H2,1-2H3,(H,17,20)/t16?,23-,24+,25+,26+,42?;16?,23-,24+,25+,26+,42+;16?,23-,24+,25+,26+,42-;16-,23-,24+,25+,26+,42+;10-,11+,12+,13+/m00000/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2769.50 g/mol, XLogP of 16.11, 50 rotatable bonds, 11 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159995564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).