(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate

C72H103F5N12O26P4S — CID 157486801

About (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate

(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 157486801) has the molecular formula C72H103F5N12O26P4S and a molecular weight of 1803.63 g/mol. Its IUPAC name is (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 157486801
• Molecular Formula: C72H103F5N12O26P4S
• Molecular Weight: 1803.63 g/mol
• Exact Mass: 1802.57
• IUPAC Name: (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@]2(CC)COP(=O)(OCOC(=O)C(C)(C)C)OC2[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@]2(CC)COP(=O)(OCSC(=O)C(C)(C)C)OC2[C@H]1F.CCOc1cc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1cc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)O
• InChI: InChI=1S/C18H24F2N3O6P.C18H25FN3O7P.C18H27FN3O7P.C18H27FN3O6PS/c1-6-25-12-7-11(4)22-14-13(12)21-9-23(14)16-17(5,19)15-18(20,27-16)8-26-30(24,29-15)28-10(2)3;1-6-25-12-7-11(4)21-14-13(12)20-9-22(14)16-17(5,23)15-18(19,27-16)8-26-30(24,29-15)28-10(2)3;1-6-18-9-26-30(24,27-10-25-16(23)17(3,4)5)29-14(18)13(19)15(28-18)22-8-7-12(20)21-11(22)2;1-6-18-9-25-29(24,26-10-30-16(23)17(3,4)5)28-14(18)13(19)15(27-18)22-8-7-12(20)21-11(22)2/h7,9-10,15-16H,6,8H2,1-5H3;7,9-10,15-16,23H,6,8H2,1-5H3;2*7-8,13-15H,2,6,9-10H2,1,3-5H3,(H2,20,21)/t2*15-,16+,17+,18+,30?;13-,14?,15-,18-,30?;13-,14?,15-,18-,29?/m0011/s1
• InChIKey: BWUTVAQTUSIJQM-IOAJIOOSSA-N
• XLogP: 12.91
• TPSA: 442.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.63
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 157486801) is (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate is C=C1N=C(N)C=CN1[C@@H]1O[C@]2(CC)COP(=O)(OCOC(=O)C(C)(C)C)OC2[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@]2(CC)COP(=O)(OCSC(=O)C(C)(C)C)OC2[C@H]1F.CCOc1cc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1cc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)O.

What is the InChIKey of (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is BWUTVAQTUSIJQM-IOAJIOOSSA-N. The full InChI is InChI=1S/C18H24F2N3O6P.C18H25FN3O7P.C18H27FN3O7P.C18H27FN3O6PS/c1-6-25-12-7-11(4)22-14-13(12)21-9-23(14)16-17(5,19)15-18(20,27-16)8-26-30(24,29-15)28-10(2)3;1-6-25-12-7-11(4)21-14-13(12)20-9-22(14)16-17(5,23)15-18(19,27-16)8-26-30(24,29-15)28-10(2)3;1-6-18-9-26-30(24,27-10-25-16(23)17(3,4)5)29-14(18)13(19)15(28-18)22-8-7-12(20)21-11(22)2;1-6-18-9-25-29(24,26-10-30-16(23)17(3,4)5)28-14(18)13(19)15(27-18)22-8-7-12(20)21-11(22)2/h7,9-10,15-16H,6,8H2,1-5H3;7,9-10,15-16,23H,6,8H2,1-5H3;2*7-8,13-15H,2,6,9-10H2,1,3-5H3,(H2,20,21)/t2*15-,16+,17+,18+,30?;13-,14?,15-,18-,30?;13-,14?,15-,18-,29?/m0011/s1.

What are the key properties of (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate?

(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1803.63 g/mol, XLogP of 12.91, 20 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157486801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).