[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C37H51N6O10P — CID 177305131

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 177305131) has the molecular formula C37H51N6O10P and a molecular weight of 770.82 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 177305131
• Molecular Formula: C37H51N6O10P
• Molecular Weight: 770.82 g/mol
• Exact Mass: 770.34
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OCc1ccccc1C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C37H51N6O10P/c1-9-26(10-2)17-48-36(46)25(8)42-54(47,49-18-27-14-12-11-13-24(27)7)50-19-29-31(51-34(44)22(3)4)32(52-35(45)23(5)6)37(20-38,53-29)30-16-15-28-33(39)40-21-41-43(28)30/h11-16,21-23,25-26,29,31-32H,9-10,17-19H2,1-8H3,(H,42,47)(H2,39,40,41)/t25-,29+,31+,32+,37-,54-/m0/s1
• InChIKey: HGBRXNFYLBGROB-BAIHLNPFSA-N
• XLogP: 5.17
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.82
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 177305131) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OCc1ccccc1C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is HGBRXNFYLBGROB-BAIHLNPFSA-N. The full InChI is InChI=1S/C37H51N6O10P/c1-9-26(10-2)17-48-36(46)25(8)42-54(47,49-18-27-14-12-11-13-24(27)7)50-19-29-31(51-34(44)22(3)4)32(52-35(45)23(5)6)37(20-38,53-29)30-16-15-28-33(39)40-21-41-43(28)30/h11-16,21-23,25-26,29,31-32H,9-10,17-19H2,1-8H3,(H,42,47)(H2,39,40,41)/t25-,29+,31+,32+,37-,54-/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 770.82 g/mol, XLogP of 5.17, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 177305131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).