3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34N5O9P — CID 156835724

About 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835724) has the molecular formula C25H34N5O9P and a molecular weight of 579.55 g/mol. Its IUPAC name is 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835724
• Molecular Formula: C25H34N5O9P
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.21
• IUPAC Name: 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H34N5O9P/c1-17(22(31)36-13-7-12-35-3)29-40(34,39-18-8-5-4-6-9-18)38-14-24(2)23(32)25(33,15-37-24)20-11-10-19-21(26)27-16-28-30(19)20/h4-6,8-11,16-17,23,32-33H,7,12-15H2,1-3H3,(H,29,34)(H2,26,27,28)/t17-,23+,24+,25+,40?/m0/s1
• InChIKey: CBWXYOBSNXSRSU-KWIWQCMQSA-N
• XLogP: 1.41
• TPSA: 188.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835724) is 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C)OC[C@@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is CBWXYOBSNXSRSU-KWIWQCMQSA-N. The full InChI is InChI=1S/C25H34N5O9P/c1-17(22(31)36-13-7-12-35-3)29-40(34,39-18-8-5-4-6-9-18)38-14-24(2)23(32)25(33,15-37-24)20-11-10-19-21(26)27-16-28-30(19)20/h4-6,8-11,16-17,23,32-33H,7,12-15H2,1-3H3,(H,29,34)(H2,26,27,28)/t17-,23+,24+,25+,40?/m0/s1.

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

3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 579.55 g/mol, XLogP of 1.41, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).