methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C30H38N5O12P — CID 170236220

About methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170236220) has the molecular formula C30H38N5O12P and a molecular weight of 691.63 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170236220
• Molecular Formula: C30H38N5O12P
• Molecular Weight: 691.63 g/mol
• Exact Mass: 691.23
• IUPAC Name: methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COCCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@]2(C)C(O[P@@](=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)[C@]12OC(=O)CCOC
• InChI: InChI=1S/C30H38N5O12P/c1-18(27(38)42-5)34-48(39,46-19-9-7-6-8-10-19)47-28-29(2)30(28,44-23(37)14-16-41-4)25(43-22(36)13-15-40-3)24(45-29)20-11-12-21-26(31)32-17-33-35(20)21/h6-12,17-18,24-25,28H,13-16H2,1-5H3,(H,34,39)(H2,31,32,33)/t18-,24-,25-,28?,29+,30+,48+/m0/s1
• InChIKey: XIDRMMISVFCBJS-KKZZOYCFSA-N
• XLogP: 2.15
• TPSA: 210.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.63
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 170236220) is methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is COCCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@]2(C)C(O[P@@](=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)[C@]12OC(=O)CCOC.

What is the InChIKey of methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XIDRMMISVFCBJS-KKZZOYCFSA-N. The full InChI is InChI=1S/C30H38N5O12P/c1-18(27(38)42-5)34-48(39,46-19-9-7-6-8-10-19)47-28-29(2)30(28,44-23(37)14-16-41-4)25(43-22(36)13-15-40-3)24(45-29)20-11-12-21-26(31)32-17-33-35(20)21/h6-12,17-18,24-25,28H,13-16H2,1-5H3,(H,34,39)(H2,31,32,33)/t18-,24-,25-,28?,29+,30+,48+/m0/s1.

What are the key properties of methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 691.63 g/mol, XLogP of 2.15, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-bis(3-methoxypropanoyloxy)-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170236220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).