(4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C99H133F8N18O36P5 — CID 157071005

IUPAC(4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(O)CC.C=C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OCC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OCC)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C24H33FN3O9P.C24H31FN3O9P.C18H25F2N4O6P.C17H23F2N4O6P.C16H21F2N4O6P/c2*1-6-23(32)21(31)24(25,36-22(23)28-13-12-19(29)26-17(28)5)14-34-38(33,37-18-10-8-7-9-11-18)27-16(4)20(30)35-15(2)3;1-6-26-14-12-13(22-11(4)23-14)24(9-21-12)16-17(5,19)15-18(20,29-16)8-28-31(25,30-15)27-7-10(2)3;1-6-25-13-11-12(21-10(4)22-13)23(8-20-11)15-16(5,18)14-17(19,27-15)7-26-30(24,29-14)28-9(2)3;1-5-24-12-10-11(20-9(3)21-12)22(8-19-10)14-15(4,17)13-16(18,27-14)7-26-29(23,28-13)25-6-2/h7-13,15-16,21-22,31-32H,5-6,14H2,1-4H3,(H,26,29)(H,27,33);6-13,15-16,21-22,31-32H,1,5,14H2,2-4H3,(H,26,29)(H,27,33);9-10,15-16H,6-8H2,1-5H3;8-9,14-15H,6-7H2,1-5H3;8,13-14H,5-7H2,1-4H3/t2*16?,21-,22+,23+,24+,38?;15-,16+,17+,18+,31?;14-,15+,16+,17+,30?;13-,14+,15+,16+,29?/m00000/s1
InChIKeyACKUTUJABVSNHG-PNXFWISRSA-N
MW2458.10 g/mol
LogP13.97
Rot. Bonds38

About (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 157071005) has the molecular formula C99H133F8N18O36P5 and a molecular weight of 2458.10 g/mol. Its IUPAC name is (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID157071005
Molecular FormulaC99H133F8N18O36P5
Molecular Weight2458.10 g/mol
Exact Mass2456.77
IUPAC Name(4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(O)CC.C=C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OCC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OCC)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C24H33FN3O9P.C24H31FN3O9P.C18H25F2N4O6P.C17H23F2N4O6P.C16H21F2N4O6P/c2*1-6-23(32)21(31)24(25,36-22(23)28-13-12-19(29)26-17(28)5)14-34-38(33,37-18-10-8-7-9-11-18)27-16(4)20(30)35-15(2)3;1-6-26-14-12-13(22-11(4)23-14)24(9-21-12)16-17(5,19)15-18(20,29-16)8-28-31(25,30-15)27-7-10(2)3;1-6-25-13-11-12(21-10(4)22-13)23(8-20-11)15-16(5,18)14-17(19,27-15)7-26-30(24,29-14)28-9(2)3;1-5-24-12-10-11(20-9(3)21-12)22(8-19-10)14-15(4,17)13-16(18,27-14)7-26-29(23,28-13)25-6-2/h7-13,15-16,21-22,31-32H,5-6,14H2,1-4H3,(H,26,29)(H,27,33);6-13,15-16,21-22,31-32H,1,5,14H2,2-4H3,(H,26,29)(H,27,33);9-10,15-16H,6-8H2,1-5H3;8-9,14-15H,6-7H2,1-5H3;8,13-14H,5-7H2,1-4H3/t2*16?,21-,22+,23+,24+,38?;15-,16+,17+,18+,31?;14-,15+,16+,17+,30?;13-,14+,15+,16+,29?/m00000/s1
InChIKeyACKUTUJABVSNHG-PNXFWISRSA-N
XLogP13.97
TPSA632.24 Ų
H-Bond Donors8
H-Bond Acceptors50
Rotatable Bonds38
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002458.10
LogP ≤ 513.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 157071005) is (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(O)CC.C=C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OCC(C)C)O[C@H]2[C@@]1(C)F.CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@]2(F)COP(=O)(OCC)O[C@H]2[C@@]1(C)F.
What is the InChIKey of (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ACKUTUJABVSNHG-PNXFWISRSA-N. The full InChI is InChI=1S/C24H33FN3O9P.C24H31FN3O9P.C18H25F2N4O6P.C17H23F2N4O6P.C16H21F2N4O6P/c2*1-6-23(32)21(31)24(25,36-22(23)28-13-12-19(29)26-17(28)5)14-34-38(33,37-18-10-8-7-9-11-18)27-16(4)20(30)35-15(2)3;1-6-26-14-12-13(22-11(4)23-14)24(9-21-12)16-17(5,19)15-18(20,29-16)8-28-31(25,30-15)27-7-10(2)3;1-6-25-13-11-12(21-10(4)22-13)23(8-20-11)15-16(5,18)14-17(19,27-15)7-26-30(24,29-14)28-9(2)3;1-5-24-12-10-11(20-9(3)21-12)22(8-19-10)14-15(4,17)13-16(18,27-14)7-26-29(23,28-13)25-6-2/h7-13,15-16,21-22,31-32H,5-6,14H2,1-4H3,(H,26,29)(H,27,33);6-13,15-16,21-22,31-32H,1,5,14H2,2-4H3,(H,26,29)(H,27,33);9-10,15-16H,6-8H2,1-5H3;8-9,14-15H,6-7H2,1-5H3;8,13-14H,5-7H2,1-4H3/t2*16?,21-,22+,23+,24+,38?;15-,16+,17+,18+,31?;14-,15+,16+,17+,30?;13-,14+,15+,16+,29?/m00000/s1.
What are the key properties of (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
(4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2458.10 g/mol, XLogP of 13.97, 38 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7R,7aS)-2-ethoxy-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-(2-methylpropoxy)-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethenyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2S,3S,4R,5R)-4-ethyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157071005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).