2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H35N6O7P — CID 152964694

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 152964694) has the molecular formula C25H35N6O7P and a molecular weight of 562.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 152964694
• Molecular Formula: C25H35N6O7P
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H]1[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)O[C@H]1c1cnc2c(N)ncnn12
• InChI: InChI=1S/C25H35N6O7P/c1-15-20(32)19(37-21(15)18-11-27-23-22(26)28-14-29-31(18)23)12-36-39(34,38-17-9-7-6-8-10-17)30-16(2)24(33)35-13-25(3,4)5/h6-11,14-16,19-21,32H,12-13H2,1-5H3,(H,30,34)(H2,26,28,29)/t15-,16-,19+,20-,21+,39?/m0/s1
• InChIKey: URGWFPNTAXESJS-WLLCNXOVSA-N
• XLogP: 2.91
• TPSA: 172.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 152964694) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H]1[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)O[C@H]1c1cnc2c(N)ncnn12.

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

The InChIKey is URGWFPNTAXESJS-WLLCNXOVSA-N. The full InChI is InChI=1S/C25H35N6O7P/c1-15-20(32)19(37-21(15)18-11-27-23-22(26)28-14-29-31(18)23)12-36-39(34,38-17-9-7-6-8-10-17)30-16(2)24(33)35-13-25(3,4)5/h6-11,14-16,19-21,32H,12-13H2,1-5H3,(H,30,34)(H2,26,28,29)/t15-,16-,19+,20-,21+,39?/m0/s1.

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

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.56 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 152964694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).