[(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C34H37ClN6O7 — CID 86623492

About [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 86623492) has the molecular formula C34H37ClN6O7 and a molecular weight of 677.16 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 86623492
• Molecular Formula: C34H37ClN6O7
• Molecular Weight: 677.16 g/mol
• Exact Mass: 676.24
• IUPAC Name: [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N4CC(Cc5ccc(Cl)cc5)C4)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H37ClN6O7/c1-20(42)45-18-27-29(46-21(2)43)30(47-22(3)44)33(48-27)41-19-37-28-31(36-14-13-23-7-5-4-6-8-23)38-34(39-32(28)41)40-16-25(17-40)15-24-9-11-26(35)12-10-24/h4-12,19,25,27,29-30,33H,13-18H2,1-3H3,(H,36,38,39)/t27-,29-,30+,33-/m1/s1
• InChIKey: WYDRCHQCYWCSIZ-ZTNDKSNBSA-N
• XLogP: 4.14
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.16
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 86623492) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N4CC(Cc5ccc(Cl)cc5)C4)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is WYDRCHQCYWCSIZ-ZTNDKSNBSA-N. The full InChI is InChI=1S/C34H37ClN6O7/c1-20(42)45-18-27-29(46-21(2)43)30(47-22(3)44)33(48-27)41-19-37-28-31(36-14-13-23-7-5-4-6-8-23)38-34(39-32(28)41)40-16-25(17-40)15-24-9-11-26(35)12-10-24/h4-12,19,25,27,29-30,33H,13-18H2,1-3H3,(H,36,38,39)/t27-,29-,30+,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 677.16 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-[3-[(4-chlorophenyl)methyl]azetidin-1-yl]-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 86623492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).