[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate

C28H29ClFN5O7 — CID 169057909

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 169057909) has the molecular formula C28H29ClFN5O7 and a molecular weight of 602.02 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 169057909
• Molecular Formula: C28H29ClFN5O7
• Molecular Weight: 602.02 g/mol
• Exact Mass: 601.17
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5cc(F)ccc54)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H29ClFN5O7/c1-14(36)39-11-20-22(40-15(2)37)23(41-16(3)38)26(42-20)35-13-31-21-24(32-27(29)33-25(21)35)34-12-28(8-4-5-9-28)18-10-17(30)6-7-19(18)34/h6-7,10,13,20,22-23,26H,4-5,8-9,11-12H2,1-3H3/t20-,22-,23-,26-/m1/s1
• InChIKey: SUZAOOIBCODRGQ-HUBRGWSESA-N
• XLogP: 3.91
• TPSA: 134.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.02
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 169057909) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5cc(F)ccc54)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is SUZAOOIBCODRGQ-HUBRGWSESA-N. The full InChI is InChI=1S/C28H29ClFN5O7/c1-14(36)39-11-20-22(40-15(2)37)23(41-16(3)38)26(42-20)35-13-31-21-24(32-27(29)33-25(21)35)34-12-28(8-4-5-9-28)18-10-17(30)6-7-19(18)34/h6-7,10,13,20,22-23,26H,4-5,8-9,11-12H2,1-3H3/t20-,22-,23-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 602.02 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 169057909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).