2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H40N5O8P — CID 148879280

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 148879280) has the molecular formula C28H40N5O8P and a molecular weight of 605.63 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 148879280
• Molecular Formula: C28H40N5O8P
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3n2NCCC3N)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C28H40N5O8P/c1-4-19(5-2)15-38-27(36)18(3)32-42(37,41-20-9-7-6-8-10-20)39-16-23-25(34)26(35)28(17-29,40-23)24-12-11-22-21(30)13-14-31-33(22)24/h6-12,18-19,21,23,25-26,31,34-35H,4-5,13-16,30H2,1-3H3,(H,32,37)/t18-,21?,23+,25+,26+,28-,42?/m0/s1
• InChIKey: PCSQVLRASCPFMZ-YEOVAHDMSA-N
• XLogP: 2.44
• TPSA: 190.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
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 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 148879280) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3n2NCCC3N)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PCSQVLRASCPFMZ-YEOVAHDMSA-N. The full InChI is InChI=1S/C28H40N5O8P/c1-4-19(5-2)15-38-27(36)18(3)32-42(37,41-20-9-7-6-8-10-20)39-16-23-25(34)26(35)28(17-29,40-23)24-12-11-22-21(30)13-14-31-33(22)24/h6-12,18-19,21,23,25-26,31,34-35H,4-5,13-16,30H2,1-3H3,(H,32,37)/t18-,21?,23+,25+,26+,28-,42?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 605.63 g/mol, XLogP of 2.44, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-1,2,3,4-tetrahydropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 148879280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).