[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C24H33N5O10 — CID 170057348

About [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 170057348) has the molecular formula C24H33N5O10 and a molecular weight of 551.55 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 170057348
• Molecular Formula: C24H33N5O10
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.22
• IUPAC Name: [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(NC(=O)OCOC(C)=O)ncnn23)O[C@@H]1COC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C24H33N5O10/c1-6-17(31)38-19-15(9-35-22(33)18(25)12(2)3)39-24(5,20(19)32)16-8-7-14-21(26-10-27-29(14)16)28-23(34)37-11-36-13(4)30/h7-8,10,12,15,18-20,32H,6,9,11,25H2,1-5H3,(H,26,27,28,34)/t15-,18+,19-,20-,24+/m1/s1
• InChIKey: QFXRCSZIUOYXLU-RDKBWNCDSA-N
• XLogP: 0.62
• TPSA: 202.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 170057348) is [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CCC(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(NC(=O)OCOC(C)=O)ncnn23)O[C@@H]1COC(=O)[C@@H](N)C(C)C.

What is the InChIKey of [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is QFXRCSZIUOYXLU-RDKBWNCDSA-N. The full InChI is InChI=1S/C24H33N5O10/c1-6-17(31)38-19-15(9-35-22(33)18(25)12(2)3)39-24(5,20(19)32)16-8-7-14-21(26-10-27-29(14)16)28-23(34)37-11-36-13(4)30/h7-8,10,12,15,18-20,32H,6,9,11,25H2,1-5H3,(H,26,27,28,34)/t15-,18+,19-,20-,24+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 551.55 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 170057348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).