[(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C32H34ClN5O9 — CID 156861272

About [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 156861272) has the molecular formula C32H34ClN5O9 and a molecular weight of 668.10 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• PubChem CID: 156861272
• Molecular Formula: C32H34ClN5O9
• Molecular Weight: 668.10 g/mol
• Exact Mass: 667.20
• IUPAC Name: [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• SMILES: [H]/N=c1\c2ncn([C@H]3C[C@H](OC(=O)CC(C)(C)c4c(C)cc(C)cc4OC(C)=O)[C@@](C#C)(CO)O3)c2nc(Cl)n1Cc1oc(=O)oc1C
• InChI: InChI=1S/C32H34ClN5O9/c1-8-32(14-39)22(46-24(41)12-31(6,7)25-17(3)9-16(2)10-20(25)44-19(5)40)11-23(47-32)38-15-35-26-27(34)37(29(33)36-28(26)38)13-21-18(4)43-30(42)45-21/h1,9-10,15,22-23,34,39H,11-14H2,2-7H3/b34-27+/t22-,23+,32+/m0/s1
• InChIKey: MXGJEQDRAJLTKJ-QKQWBQRKSA-N
• XLogP: 3.37
• TPSA: 184.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.10
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 156861272) is [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The canonical SMILES for [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is [H]/N=c1\c2ncn([C@H]3C[C@H](OC(=O)CC(C)(C)c4c(C)cc(C)cc4OC(C)=O)[C@@](C#C)(CO)O3)c2nc(Cl)n1Cc1oc(=O)oc1C.

What is the InChIKey of [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The InChIKey is MXGJEQDRAJLTKJ-QKQWBQRKSA-N. The full InChI is InChI=1S/C32H34ClN5O9/c1-8-32(14-39)22(46-24(41)12-31(6,7)25-17(3)9-16(2)10-20(25)44-19(5)40)11-23(47-32)38-15-35-26-27(34)37(29(33)36-28(26)38)13-21-18(4)43-30(42)45-21/h1,9-10,15,22-23,34,39H,11-14H2,2-7H3/b34-27+/t22-,23+,32+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

[(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 668.10 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[2-chloro-6-imino-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 156861272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).