propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C23H30BrFN7O10P — CID 145183429

About propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 145183429) has the molecular formula C23H30BrFN7O10P and a molecular weight of 694.41 g/mol. Its IUPAC name is propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 145183429
• Molecular Formula: C23H30BrFN7O10P
• Molecular Weight: 694.41 g/mol
• Exact Mass: 693.10
• IUPAC Name: propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: CC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@](C#N)(c3cnc4c(=O)[nH]c(N)nn34)C(F)(Br)C2O)OCC1(C)C
• InChI: InChI=1S/C23H30BrFN7O10P/c1-11(2)40-14(33)5-6-28-18(35)16-21(3,4)10-39-43(37,42-16)38-8-12-15(34)23(24,25)22(9-26,41-12)13-7-29-17-19(36)30-20(27)31-32(13)17/h7,11-12,15-16,34H,5-6,8,10H2,1-4H3,(H,28,35)(H3,27,30,31,36)/t12-,15?,16+,22+,23?,43?/m1/s1
• InChIKey: XBWGNMMVIBNLBA-KHYXIUBESA-N
• XLogP: 0.56
• TPSA: 242.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.41
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 145183429) is propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@](C#N)(c3cnc4c(=O)[nH]c(N)nn34)C(F)(Br)C2O)OCC1(C)C.

What is the InChIKey of propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is XBWGNMMVIBNLBA-KHYXIUBESA-N. The full InChI is InChI=1S/C23H30BrFN7O10P/c1-11(2)40-14(33)5-6-28-18(35)16-21(3,4)10-39-43(37,42-16)38-8-12-15(34)23(24,25)22(9-26,41-12)13-7-29-17-19(36)30-20(27)31-32(13)17/h7,11-12,15-16,34H,5-6,8,10H2,1-4H3,(H,28,35)(H3,27,30,31,36)/t12-,15?,16+,22+,23?,43?/m1/s1.

What are the key properties of propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 694.41 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[(4R)-2-[[(2R,5R)-5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 145183429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).