[(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate

C30H40N7O10P — CID 170234313

About [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate

[(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate (PubChem CID 170234313) has the molecular formula C30H40N7O10P and a molecular weight of 689.66 g/mol. Its IUPAC name is [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate
• PubChem CID: 170234313
• Molecular Formula: C30H40N7O10P
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.26
• IUPAC Name: [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@@](C#N)(OC)[C@H](Cc1ccc2c(N)ncnn12)OC(=O)C(C)C)Oc1ccc(C[C@H](N)C(=O)OC)cc1
• InChI: InChI=1S/C30H40N7O10P/c1-18(2)27(38)46-25(14-21-9-12-24-26(33)34-17-35-37(21)24)30(15-31,44-6)16-45-48(41,36-19(3)28(39)42-4)47-22-10-7-20(8-11-22)13-23(32)29(40)43-5/h7-12,17-19,23,25H,13-14,16,32H2,1-6H3,(H,36,41)(H2,33,34,35)/t19-,23-,25-,30+,48?/m0/s1
• InChIKey: MXXNTYJAYZYHQA-FCISTHFLSA-N
• XLogP: 1.73
• TPSA: 241.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
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 [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate (CID 170234313) is [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@](C#N)(OC)[C@H](Cc1ccc2c(N)ncnn12)OC(=O)C(C)C)Oc1ccc(C[C@H](N)C(=O)OC)cc1.

What is the InChIKey of [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate?

The InChIKey is MXXNTYJAYZYHQA-FCISTHFLSA-N. The full InChI is InChI=1S/C30H40N7O10P/c1-18(2)27(38)46-25(14-21-9-12-24-26(33)34-17-35-37(21)24)30(15-31,44-6)16-45-48(41,36-19(3)28(39)42-4)47-22-10-7-20(8-11-22)13-23(32)29(40)43-5/h7-12,17-19,23,25H,13-14,16,32H2,1-6H3,(H,36,41)(H2,33,34,35)/t19-,23-,25-,30+,48?/m0/s1.

What are the key properties of [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate?

[(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate has a molecular weight of 689.66 g/mol, XLogP of 1.73, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 170234313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).