3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C35H40N7O12P — CID 166731958

About 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 166731958) has the molecular formula C35H40N7O12P and a molecular weight of 781.72 g/mol. Its IUPAC name is 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 166731958
• Molecular Formula: C35H40N7O12P
• Molecular Weight: 781.72 g/mol
• Exact Mass: 781.25
• IUPAC Name: 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C35H40N7O12P/c1-20(2)52-33(47)21(3)41-55(49,51-18-35(17-36)30(44)28(43)29(53-35)26-13-14-27-31(37)38-19-39-42(26)27)54-24-11-9-22(10-12-24)15-25(32(45)46)40-34(48)50-16-23-7-5-4-6-8-23/h4-14,19-21,25,28-30,43-44H,15-16,18H2,1-3H3,(H,40,48)(H,41,49)(H,45,46)(H2,37,38,39)/t21?,25?,28-,29-,30-,35+,55?/m0/s1
• InChIKey: DKWKKZZJFJDTMQ-YUGBQVDZSA-N
• XLogP: 2.42
• TPSA: 279.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.72
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 166731958) is 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)OC(=O)C(C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is DKWKKZZJFJDTMQ-YUGBQVDZSA-N. The full InChI is InChI=1S/C35H40N7O12P/c1-20(2)52-33(47)21(3)41-55(49,51-18-35(17-36)30(44)28(43)29(53-35)26-13-14-27-31(37)38-19-39-42(26)27)54-24-11-9-22(10-12-24)15-25(32(45)46)40-34(48)50-16-23-7-5-4-6-8-23/h4-14,19-21,25,28-30,43-44H,15-16,18H2,1-3H3,(H,40,48)(H,41,49)(H,45,46)(H2,37,38,39)/t21?,25?,28-,29-,30-,35+,55?/m0/s1.

What are the key properties of 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 781.72 g/mol, XLogP of 2.42, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 166731958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).