[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium

C27H38N6O9P+ — CID 166740505

About [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium

[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 166740505) has the molecular formula C27H38N6O9P+ and a molecular weight of 621.61 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 166740505
• Molecular Formula: C27H38N6O9P+
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.24
• IUPAC Name: [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCCCOC(=O)[C@H](C)N[P+](=O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C27H38N6O9P/c1-7-8-11-38-26(36)17(6)32-43(37)39-13-27(12-28)22(41-25(35)16(4)5)21(40-24(34)15(2)3)20(42-27)18-9-10-19-23(29)30-14-31-33(18)19/h9-10,14-17,20-22H,7-8,11,13H2,1-6H3,(H,32,37)(H2,29,30,31)/q+1/t17-,20-,21-,22-,27+/m0/s1
• InChIKey: LTHXOOVDKCKEQW-PESRCIKJSA-N
• XLogP: 2.78
• TPSA: 206.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	2.78
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The IUPAC name of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium (CID 166740505) is [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The canonical SMILES for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium is CCCCOC(=O)[C@H](C)N[P+](=O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The InChIKey is LTHXOOVDKCKEQW-PESRCIKJSA-N. The full InChI is InChI=1S/C27H38N6O9P/c1-7-8-11-38-26(36)17(6)32-43(37)39-13-27(12-28)22(41-25(35)16(4)5)21(40-24(34)15(2)3)20(42-27)18-9-10-19-23(29)30-14-31-33(18)19/h9-10,14-17,20-22H,7-8,11,13H2,1-6H3,(H,32,37)(H2,29,30,31)/q+1/t17-,20-,21-,22-,27+/m0/s1.

What are the key properties of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 621.61 g/mol, XLogP of 2.78, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 166740505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).