ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C25H30N5O8P — CID 121309979

About ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 121309979) has the molecular formula C25H30N5O8P and a molecular weight of 559.52 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 121309979
• Molecular Formula: C25H30N5O8P
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.18
• IUPAC Name: ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H30N5O8P/c1-4-35-23(33)24(2,3)29-39(34,38-16-8-6-5-7-9-16)36-14-19-21(31)22(32)25(15-26,37-19)20-11-10-18-17(27)12-13-28-30(18)20/h5-13,19,21-22,31-32H,4,14,27H2,1-3H3,(H,29,34)/t19-,21-,22-,25+,39?/m1/s1
• InChIKey: XPJOVLAUVWQRAY-FXPFCUIXSA-N
• XLogP: 1.89
• TPSA: 190.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
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 ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 121309979) is ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is XPJOVLAUVWQRAY-FXPFCUIXSA-N. The full InChI is InChI=1S/C25H30N5O8P/c1-4-35-23(33)24(2,3)29-39(34,38-16-8-6-5-7-9-16)36-14-19-21(31)22(32)25(15-26,37-19)20-11-10-18-17(27)12-13-28-30(18)20/h5-13,19,21-22,31-32H,4,14,27H2,1-3H3,(H,29,34)/t19-,21-,22-,25+,39?/m1/s1.

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

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 559.52 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 121309979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).