[(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C27H32FN5O6 — CID 170069364

About [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 170069364) has the molecular formula C27H32FN5O6 and a molecular weight of 541.58 g/mol. Its IUPAC name is [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• PubChem CID: 170069364
• Molecular Formula: C27H32FN5O6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.23
• IUPAC Name: [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• SMILES: C#C[C@](CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
• InChI: InChI=1S/C27H32FN5O6/c1-8-27(13-34,37-7)19(12-33-14-30-22-23(29)31-25(28)32-24(22)33)39-20(36)11-26(5,6)21-16(3)9-15(2)10-18(21)38-17(4)35/h1,9-10,14,19,34H,11-13H2,2-7H3,(H2,29,31,32)/t19-,27+/m0/s1
• InChIKey: SXGZUGBHWPJGNT-UZTOHYMASA-N
• XLogP: 2.38
• TPSA: 151.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The IUPAC name of [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 170069364) is [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

What is the SMILES notation for [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The canonical SMILES for [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@](CO)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.

What is the InChIKey of [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The InChIKey is SXGZUGBHWPJGNT-UZTOHYMASA-N. The full InChI is InChI=1S/C27H32FN5O6/c1-8-27(13-34,37-7)19(12-33-14-30-22-23(29)31-25(28)32-24(22)33)39-20(36)11-26(5,6)21-16(3)9-15(2)10-18(21)38-17(4)35/h1,9-10,14,19,34H,11-13H2,2-7H3,(H2,29,31,32)/t19-,27+/m0/s1.

What are the key properties of [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

[(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 541.58 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 170069364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).