cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate

C28H33N6O8P — CID 163554930

About cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate (PubChem CID 163554930) has the molecular formula C28H33N6O8P and a molecular weight of 612.58 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 163554930
• Molecular Formula: C28H33N6O8P
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.21
• IUPAC Name: cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C2CC2)cc1)C(=O)OC1CCC1
• InChI: InChI=1S/C28H33N6O8P/c1-16(27(37)40-19-3-2-4-19)33-43(38,42-20-9-7-18(8-10-20)17-5-6-17)39-13-22-24(35)25(36)28(14-29,41-22)23-12-11-21-26(30)31-15-32-34(21)23/h7-12,15-17,19,22,24-25,35-36H,2-6,13H2,1H3,(H,33,38)(H2,30,31,32)/t16-,22+,24+,25+,28-,43?/m0/s1
• InChIKey: FMFOMTYGVFKLIE-OCDAONACSA-N
• XLogP: 2.31
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate (CID 163554930) is cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C2CC2)cc1)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is FMFOMTYGVFKLIE-OCDAONACSA-N. The full InChI is InChI=1S/C28H33N6O8P/c1-16(27(37)40-19-3-2-4-19)33-43(38,42-20-9-7-18(8-10-20)17-5-6-17)39-13-22-24(35)25(36)28(14-29,41-22)23-12-11-21-26(30)31-15-32-34(21)23/h7-12,15-17,19,22,24-25,35-36H,2-6,13H2,1H3,(H,33,38)(H2,30,31,32)/t16-,22+,24+,25+,28-,43?/m0/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 612.58 g/mol, XLogP of 2.31, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 163554930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).