propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate

C20H27N5O8 — CID 170249339

About propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate

propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate (PubChem CID 170249339) has the molecular formula C20H27N5O8 and a molecular weight of 465.46 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate
• PubChem CID: 170249339
• Molecular Formula: C20H27N5O8
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.19
• IUPAC Name: propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate
• SMILES: CC(C)OC(=O)[C@H](COC(=O)OC1[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)N(C)C
• InChI: InChI=1S/C20H27N5O8/c1-9(2)31-18(27)12(24(3)4)7-30-19(28)33-16-15-20(16,29)14(26)13(32-15)10-5-6-11-17(21)22-8-23-25(10)11/h5-6,8-9,12-16,26,29H,7H2,1-4H3,(H2,21,22,23)/t12-,13-,14-,15+,16?,20-/m0/s1
• InChIKey: GYLIGZICHGMABM-FKMIDTJISA-N
• XLogP: -0.74
• TPSA: 170.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate (CID 170249339) is propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate is CC(C)OC(=O)[C@H](COC(=O)OC1[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)N(C)C.

What is the InChIKey of propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate?

The InChIKey is GYLIGZICHGMABM-FKMIDTJISA-N. The full InChI is InChI=1S/C20H27N5O8/c1-9(2)31-18(27)12(24(3)4)7-30-19(28)33-16-15-20(16,29)14(26)13(32-15)10-5-6-11-17(21)22-8-23-25(10)11/h5-6,8-9,12-16,26,29H,7H2,1-4H3,(H2,21,22,23)/t12-,13-,14-,15+,16?,20-/m0/s1.

What are the key properties of propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate?

propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate has a molecular weight of 465.46 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate is sourced from PubChem (CID 170249339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).