[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol

C31H41N5O8P+ — CID 158020775

About [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol (PubChem CID 158020775) has the molecular formula C31H41N5O8P+ and a molecular weight of 642.67 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol
• PubChem CID: 158020775
• Molecular Formula: C31H41N5O8P+
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.27
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P+](=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@@H]2OC(C)(C)O[C@@H]21.Oc1ccccc1
• InChI: InChI=1S/C25H35N5O7P.C6H6O/c1-6-16(7-2)12-33-23(31)15(3)29-38(32)34-13-19-21-22(37-24(4,5)36-21)25(14-26,35-19)20-9-8-18-17(27)10-11-28-30(18)20;7-6-4-2-1-3-5-6/h8-11,15-16,19,21-22H,6-7,12-13,27H2,1-5H3,(H,29,32);1-5,7H/q+1;/t15-,19+,21+,22+,25-;/m0./s1
• InChIKey: ITUUGOLGGWGLDR-PJXYVAAASA-N
• XLogP: 4.58
• TPSA: 179.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol (CID 158020775) is [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol is CCC(CC)COC(=O)[C@H](C)N[P+](=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@@H]2OC(C)(C)O[C@@H]21.Oc1ccccc1.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol?

The InChIKey is ITUUGOLGGWGLDR-PJXYVAAASA-N. The full InChI is InChI=1S/C25H35N5O7P.C6H6O/c1-6-16(7-2)12-33-23(31)15(3)29-38(32)34-13-19-21-22(37-24(4,5)36-21)25(14-26,35-19)20-9-8-18-17(27)10-11-28-30(18)20;7-6-4-2-1-3-5-6/h8-11,15-16,19,21-22H,6-7,12-13,27H2,1-5H3,(H,29,32);1-5,7H/q+1;/t15-,19+,21+,22+,25-;/m0./s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol?

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol has a molecular weight of 642.67 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium;phenol is sourced from PubChem (CID 158020775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).