cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate

C31H42N5O10P — CID 166740391

About cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate

cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166740391) has the molecular formula C31H42N5O10P and a molecular weight of 675.68 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166740391
• Molecular Formula: C31H42N5O10P
• Molecular Weight: 675.68 g/mol
• Exact Mass: 675.27
• IUPAC Name: cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@@H](c1ccc2c(N)ncnn12)[C@H](OC(=O)CC)[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OCC1CC1)Oc1ccccc1)OC
• InChI: InChI=1S/C31H42N5O10P/c1-6-25(37)44-27(23-15-16-24-29(32)33-19-34-36(23)24)28(45-26(38)7-2)31(4,41-5)18-43-47(40,46-22-11-9-8-10-12-22)35-20(3)30(39)42-17-21-13-14-21/h8-12,15-16,19-21,27-28H,6-7,13-14,17-18H2,1-5H3,(H,35,40)(H2,32,33,34)/t20-,27-,28-,31+,47?/m0/s1
• InChIKey: SMBGSCAMKUCFEL-JGWMUGOLSA-N
• XLogP: 4.17
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.68
LogP ≤ 5	4.17
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 cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate (CID 166740391) is cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@@H](c1ccc2c(N)ncnn12)[C@H](OC(=O)CC)[C@@](C)(COP(=O)(N[C@@H](C)C(=O)OCC1CC1)Oc1ccccc1)OC.

What is the InChIKey of cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SMBGSCAMKUCFEL-JGWMUGOLSA-N. The full InChI is InChI=1S/C31H42N5O10P/c1-6-25(37)44-27(23-15-16-24-29(32)33-19-34-36(23)24)28(45-26(38)7-2)31(4,41-5)18-43-47(40,46-22-11-9-8-10-12-22)35-20(3)30(39)42-17-21-13-14-21/h8-12,15-16,19-21,27-28H,6-7,13-14,17-18H2,1-5H3,(H,35,40)(H2,32,33,34)/t20-,27-,28-,31+,47?/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 675.68 g/mol, XLogP of 4.17, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166740391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).