(1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate

C38H47N6O11P — CID 177305195

About (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate

(1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate (PubChem CID 177305195) has the molecular formula C38H47N6O11P and a molecular weight of 794.80 g/mol. Its IUPAC name is (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate
• PubChem CID: 177305195
• Molecular Formula: C38H47N6O11P
• Molecular Weight: 794.80 g/mol
• Exact Mass: 794.30
• IUPAC Name: (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@H](C=O)CC(=O)OC1(C2CCCC2)CCCC1)Oc1ccccc1
• InChI: InChI=1S/C38H47N6O11P/c1-3-31(46)51-34-29(53-38(23-39,35(34)52-32(47)4-2)30-17-16-28-36(40)41-24-42-44(28)30)22-50-56(49,55-27-14-6-5-7-15-27)43-26(21-45)20-33(48)54-37(18-10-11-19-37)25-12-8-9-13-25/h5-7,14-17,21,24-26,29,34-35H,3-4,8-13,18-20,22H2,1-2H3,(H,43,49)(H2,40,41,42)/t26-,29+,34+,35+,38-,56?/m0/s1
• InChIKey: NSUCZBAOGFYTCZ-DNJVQXPXSA-N
• XLogP: 4.87
• TPSA: 232.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.80
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

The IUPAC name of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate (CID 177305195) is (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate.

What is the SMILES notation for (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

The canonical SMILES for (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@H](C=O)CC(=O)OC1(C2CCCC2)CCCC1)Oc1ccccc1.

What is the InChIKey of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

The InChIKey is NSUCZBAOGFYTCZ-DNJVQXPXSA-N. The full InChI is InChI=1S/C38H47N6O11P/c1-3-31(46)51-34-29(53-38(23-39,35(34)52-32(47)4-2)30-17-16-28-36(40)41-24-42-44(28)30)22-50-56(49,55-27-14-6-5-7-15-27)43-26(21-45)20-33(48)54-37(18-10-11-19-37)25-12-8-9-13-25/h5-7,14-17,21,24-26,29,34-35H,3-4,8-13,18-20,22H2,1-2H3,(H,43,49)(H2,40,41,42)/t26-,29+,34+,35+,38-,56?/m0/s1.

What are the key properties of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

(1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate has a molecular weight of 794.80 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate is sourced from PubChem (CID 177305195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).