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

C32H42N5O10P — CID 174117396

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

cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174117396) has the molecular formula C32H42N5O10P and a molecular weight of 687.69 g/mol. Its IUPAC name is cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174117396
• Molecular Formula: C32H42N5O10P
• Molecular Weight: 687.69 g/mol
• Exact Mass: 687.27
• IUPAC Name: cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](c2ccc3c(N)ncnn23)O[C@]1(C)CO[P@](=O)(N[C@@H](C)C(=O)OCC1CCC1)Oc1ccccc1
• InChI: InChI=1S/C32H42N5O10P/c1-6-32(45-22(4)39)28(44-21(3)38)27(25-15-16-26-29(33)34-19-35-37(25)26)46-31(32,5)18-43-48(41,47-24-13-8-7-9-14-24)36-20(2)30(40)42-17-23-11-10-12-23/h7-9,13-16,19-20,23,27-28H,6,10-12,17-18H2,1-5H3,(H,36,41)(H2,33,34,35)/t20-,27-,28-,31+,32-,48+/m0/s1
• InChIKey: OAWBGIVCGIWCMU-KHTSTWKKSA-N
• XLogP: 4.31
• TPSA: 191.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.69
LogP ≤ 5	4.31
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 cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174117396) is cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](c2ccc3c(N)ncnn23)O[C@]1(C)CO[P@](=O)(N[C@@H](C)C(=O)OCC1CCC1)Oc1ccccc1.

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

The InChIKey is OAWBGIVCGIWCMU-KHTSTWKKSA-N. The full InChI is InChI=1S/C32H42N5O10P/c1-6-32(45-22(4)39)28(44-21(3)38)27(25-15-16-26-29(33)34-19-35-37(25)26)46-31(32,5)18-43-48(41,47-24-13-8-7-9-14-24)36-20(2)30(40)42-17-23-11-10-12-23/h7-9,13-16,19-20,23,27-28H,6,10-12,17-18H2,1-5H3,(H,36,41)(H2,33,34,35)/t20-,27-,28-,31+,32-,48+/m0/s1.

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

cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 687.69 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethyl-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174117396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).