[(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C36H50FN4O10P — CID 158321944

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 158321944) has the molecular formula C36H50FN4O10P and a molecular weight of 748.79 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 158321944
• Molecular Formula: C36H50FN4O10P
• Molecular Weight: 748.79 g/mol
• Exact Mass: 748.32
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C36H50FN4O10P/c1-8-25(9-2)19-46-35(44)24(7)40-52(45,51-26-13-11-10-12-14-26)47-21-36(20-37)32(49-34(43)23(5)6)31(48-33(42)22(3)4)30(50-36)29-16-15-28-27(38)17-18-39-41(28)29/h10-18,22-25,30-32H,8-9,19-21,38H2,1-7H3,(H,40,45)/t24-,30-,31-,32-,36+,52-/m0/s1
• InChIKey: GOYNPUKVLKRZEU-ALSWFZJXSA-N
• XLogP: 5.99
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 158321944) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

What is the InChIKey of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is GOYNPUKVLKRZEU-ALSWFZJXSA-N. The full InChI is InChI=1S/C36H50FN4O10P/c1-8-25(9-2)19-46-35(44)24(7)40-52(45,51-26-13-11-10-12-14-26)47-21-36(20-37)32(49-34(43)23(5)6)31(48-33(42)22(3)4)30(50-36)29-16-15-28-27(38)17-18-39-41(28)29/h10-18,22-25,30-32H,8-9,19-21,38H2,1-7H3,(H,40,45)/t24-,30-,31-,32-,36+,52-/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 748.79 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-(fluoromethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 158321944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).