butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H38N5O10P — CID 170236406

About butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170236406) has the molecular formula C29H38N5O10P and a molecular weight of 647.62 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170236406
• Molecular Formula: C29H38N5O10P
• Molecular Weight: 647.62 g/mol
• Exact Mass: 647.24
• IUPAC Name: butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1
• InChI: InChI=1S/C29H38N5O10P/c1-6-7-15-39-28(37)18(2)33-45(38,44-21-11-9-8-10-12-21)40-16-29(5)26(42-20(4)36)25(41-19(3)35)24(43-29)22-13-14-23-27(30)31-17-32-34(22)23/h8-14,17-18,24-26H,6-7,15-16H2,1-5H3,(H,33,38)(H2,30,31,32)/t18-,24-,25-,26-,29+,45-/m0/s1
• InChIKey: CHFONLJOOCJZMG-CQYCCEOQSA-N
• XLogP: 3.53
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.62
LogP ≤ 5	3.53
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 butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170236406) is butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1.

What is the InChIKey of butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CHFONLJOOCJZMG-CQYCCEOQSA-N. The full InChI is InChI=1S/C29H38N5O10P/c1-6-7-15-39-28(37)18(2)33-45(38,44-21-11-9-8-10-12-21)40-16-29(5)26(42-20(4)36)25(41-19(3)35)24(43-29)22-13-14-23-27(30)31-17-32-34(22)23/h8-14,17-18,24-26H,6-7,15-16H2,1-5H3,(H,33,38)(H2,30,31,32)/t18-,24-,25-,26-,29+,45-/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 647.62 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170236406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).