2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H25Br2N4O7P — CID 159259471

About 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 159259471) has the molecular formula C22H25Br2N4O7P and a molecular weight of 648.25 g/mol. Its IUPAC name is 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 159259471
• Molecular Formula: C22H25Br2N4O7P
• Molecular Weight: 648.25 g/mol
• Exact Mass: 645.98
• IUPAC Name: 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2ccc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H25Br2N4O7P/c1-12(13(2)29)11-36(32,35-14-6-4-3-5-7-14)33-10-17-18(30)22(23,24)19(34-17)15-8-9-16-20(31)26-21(25)27-28(15)16/h3-9,12,17-19,30H,10-11H2,1-2H3,(H3,25,26,27,31)/t12-,17-,18+,19+,36?/m1/s1
• InChIKey: NFSXNKHOZJSXBM-BPDRRWGUSA-N
• XLogP: 3.41
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.25
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 159259471) is 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2ccc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.

What is the InChIKey of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is NFSXNKHOZJSXBM-BPDRRWGUSA-N. The full InChI is InChI=1S/C22H25Br2N4O7P/c1-12(13(2)29)11-36(32,35-14-6-4-3-5-7-14)33-10-17-18(30)22(23,24)19(34-17)15-8-9-16-20(31)26-21(25)27-28(15)16/h3-9,12,17-19,30H,10-11H2,1-2H3,(H3,25,26,27,31)/t12-,17-,18+,19+,36?/m1/s1.

What are the key properties of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 648.25 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 159259471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).