[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

C29H44N6O9P+ — CID 170232406

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 170232406) has the molecular formula C29H44N6O9P+ and a molecular weight of 651.68 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 170232406
• Molecular Formula: C29H44N6O9P+
• Molecular Weight: 651.68 g/mol
• Exact Mass: 651.29
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P+](=O)OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C29H44N6O9P/c1-9-20(10-2)13-41-28(38)19(7)34-45(39)42-15-29(14-30,40-8)24(44-27(37)18(5)6)23(43-26(36)17(3)4)21-11-12-22-25(31)32-16-33-35(21)22/h11-12,16-20,23-24H,9-10,13,15H2,1-8H3,(H,34,39)(H2,31,32,33)/q+1/t19-,23-,24-,29+/m0/s1
• InChIKey: SWSKIJQQMIOIDL-BWHDGOAMSA-N
• XLogP: 3.66
• TPSA: 206.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (CID 170232406) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is CCC(CC)COC(=O)[C@H](C)N[P+](=O)OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The InChIKey is SWSKIJQQMIOIDL-BWHDGOAMSA-N. The full InChI is InChI=1S/C29H44N6O9P/c1-9-20(10-2)13-41-28(38)19(7)34-45(39)42-15-29(14-30,40-8)24(44-27(37)18(5)6)23(43-26(36)17(3)4)21-11-12-22-25(31)32-16-33-35(21)22/h11-12,16-20,23-24H,9-10,13,15H2,1-8H3,(H,34,39)(H2,31,32,33)/q+1/t19-,23-,24-,29+/m0/s1.

What are the key properties of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 651.68 g/mol, XLogP of 3.66, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 170232406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).