[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C25H37N6O10P — CID 169313068

About [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 169313068) has the molecular formula C25H37N6O10P and a molecular weight of 612.58 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 169313068
• Molecular Formula: C25H37N6O10P
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.23
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)NP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H37N6O10P/c1-14(2)40-22(35)24(6,7)30-42(36,39-13-37-21(34)23(3,4)5)38-10-16-18(32)19(33)25(11-26,41-16)17-9-8-15-20(27)28-12-29-31(15)17/h8-9,12,14,16,18-19,32-33H,10,13H2,1-7H3,(H,30,36)(H2,27,28,29)/t16-,18-,19-,25+,42?/m1/s1
• InChIKey: GURPYJUTPSBBAB-LNNSCTKSSA-N
• XLogP: 1.16
• TPSA: 229.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 169313068) is [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)OC(=O)C(C)(C)NP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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

The InChIKey is GURPYJUTPSBBAB-LNNSCTKSSA-N. The full InChI is InChI=1S/C25H37N6O10P/c1-14(2)40-22(35)24(6,7)30-42(36,39-13-37-21(34)23(3,4)5)38-10-16-18(32)19(33)25(11-26,41-16)17-9-8-15-20(27)28-12-29-31(15)17/h8-9,12,14,16,18-19,32-33H,10,13H2,1-7H3,(H,30,36)(H2,27,28,29)/t16-,18-,19-,25+,42?/m1/s1.

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

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 612.58 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169313068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).