cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate

C31H39N6O10P — CID 170233596

About cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate

cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 170233596) has the molecular formula C31H39N6O10P and a molecular weight of 686.66 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170233596
• Molecular Formula: C31H39N6O10P
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.25
• IUPAC Name: cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@@H](c1ccc2c(N)ncnn12)[C@H](OC(=O)CC)[C@@](C#N)(COP(=O)(N[C@@H](C)C(=O)OCC1CC1)Oc1ccccc1)OC
• InChI: InChI=1S/C31H39N6O10P/c1-5-25(38)45-27(23-14-15-24-29(33)34-19-35-37(23)24)28(46-26(39)6-2)31(17-32,42-4)18-44-48(41,47-22-10-8-7-9-11-22)36-20(3)30(40)43-16-21-12-13-21/h7-11,14-15,19-21,27-28H,5-6,12-13,16,18H2,1-4H3,(H,36,41)(H2,33,34,35)/t20-,27-,28-,31+,48?/m0/s1
• InChIKey: QZMIRWAKXLKZQT-IIKKXYMTSA-N
• XLogP: 3.67
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate (CID 170233596) is cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@@H](c1ccc2c(N)ncnn12)[C@H](OC(=O)CC)[C@@](C#N)(COP(=O)(N[C@@H](C)C(=O)OCC1CC1)Oc1ccccc1)OC.

What is the InChIKey of cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QZMIRWAKXLKZQT-IIKKXYMTSA-N. The full InChI is InChI=1S/C31H39N6O10P/c1-5-25(38)45-27(23-14-15-24-29(33)34-19-35-37(23)24)28(46-26(39)6-2)31(17-32,42-4)18-44-48(41,47-22-10-8-7-9-11-22)36-20(3)30(40)43-16-21-12-13-21/h7-11,14-15,19-21,27-28H,5-6,12-13,16,18H2,1-4H3,(H,36,41)(H2,33,34,35)/t20-,27-,28-,31+,48?/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate?

cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 686.66 g/mol, XLogP of 3.67, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170233596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).