propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate

C28H37N6O8P — CID 167342666

About propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate

propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate (PubChem CID 167342666) has the molecular formula C28H37N6O8P and a molecular weight of 616.61 g/mol. Its IUPAC name is propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 167342666
• Molecular Formula: C28H37N6O8P
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.24
• IUPAC Name: propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H37N6O8P/c1-6-13-39-26(37)17(2)33-43(38,42-19-9-7-18(8-10-19)27(3,4)5)40-14-21-23(35)24(36)28(15-29,41-21)22-12-11-20-25(30)31-16-32-34(20)22/h7-12,16-17,21,23-24,35-36H,6,13-14H2,1-5H3,(H,33,38)(H2,30,31,32)/t17-,21+,23+,24+,28-,43?/m0/s1
• InChIKey: MIESPRCBYMOTLO-FMSGZJFGSA-N
• XLogP: 2.58
• 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	616.61
LogP ≤ 5	2.58
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 propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate (CID 167342666) is propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is MIESPRCBYMOTLO-FMSGZJFGSA-N. The full InChI is InChI=1S/C28H37N6O8P/c1-6-13-39-26(37)17(2)33-43(38,42-19-9-7-18(8-10-19)27(3,4)5)40-14-21-23(35)24(36)28(15-29,41-21)22-12-11-20-25(30)31-16-32-34(20)22/h7-12,16-17,21,23-24,35-36H,6,13-14H2,1-5H3,(H,33,38)(H2,30,31,32)/t17-,21+,23+,24+,28-,43?/m0/s1.

What are the key properties of propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate?

propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 616.61 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (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-tert-butylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167342666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).