[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

C27H33ClF3N6O10P — CID 159891123

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 159891123) has the molecular formula C27H33ClF3N6O10P and a molecular weight of 725.01 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 159891123
• Molecular Formula: C27H33ClF3N6O10P
• Molecular Weight: 725.01 g/mol
• Exact Mass: 724.16
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)O[C@@H](n2cnc3c(N)ncnc32)[C@]1(C)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32ClN6O8P.C2HF3O2/c1-13(2)18(27)23(33)39-20-17(10-37-41(35)36-8-7-16(40-41)14-5-4-6-15(26)9-14)38-24(25(20,3)34)32-12-31-19-21(28)29-11-30-22(19)32;3-2(4,5)1(6)7/h4-6,9,11-13,16-18,20,24,34H,7-8,10,27H2,1-3H3,(H2,28,29,30);(H,6,7)/t16-,17+,18-,20+,24+,25+,41+;/m0./s1
• InChIKey: MQAFOQWLYVSJIB-ONAASQRSSA-N
• XLogP: 3.54
• TPSA: 233.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.01
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 159891123) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)O[C@@H](n2cnc3c(N)ncnc32)[C@]1(C)O.O=C(O)C(F)(F)F.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is MQAFOQWLYVSJIB-ONAASQRSSA-N. The full InChI is InChI=1S/C25H32ClN6O8P.C2HF3O2/c1-13(2)18(27)23(33)39-20-17(10-37-41(35)36-8-7-16(40-41)14-5-4-6-15(26)9-14)38-24(25(20,3)34)32-12-31-19-21(28)29-11-30-22(19)32;3-2(4,5)1(6)7/h4-6,9,11-13,16-18,20,24,34H,7-8,10,27H2,1-3H3,(H2,28,29,30);(H,6,7)/t16-,17+,18-,20+,24+,25+,41+;/m0./s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 725.01 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159891123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).