ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

C46H60Cl2N10O8 — CID 123647501

About ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (PubChem CID 123647501) has the molecular formula C46H60Cl2N10O8 and a molecular weight of 951.95 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
• PubChem CID: 123647501
• Molecular Formula: C46H60Cl2N10O8
• Molecular Weight: 951.95 g/mol
• Exact Mass: 950.40
• IUPAC Name: ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
• SMILES: CCOC(=O)Cn1cnc2c(Cl)nc(N(CCCCCc3nc4c(Cl)nc(N(Cc5ccc(C6CCCCC6)cc5)C(=O)OC(C)(C)C)nc4n3CC(=O)OCC)C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C46H60Cl2N10O8/c1-9-63-33(59)26-55-28-49-35-37(47)51-41(53-39(35)55)56(43(61)65-45(3,4)5)24-16-12-15-19-32-50-36-38(48)52-42(54-40(36)57(32)27-34(60)64-10-2)58(44(62)66-46(6,7)8)25-29-20-22-31(23-21-29)30-17-13-11-14-18-30/h20-23,28,30H,9-19,24-27H2,1-8H3
• InChIKey: NLECEERYIMFXBI-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 198.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.95
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?

The IUPAC name of ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (CID 123647501) is ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

What is the SMILES notation for ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?

The canonical SMILES for ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Cl)nc(N(CCCCCc3nc4c(Cl)nc(N(Cc5ccc(C6CCCCC6)cc5)C(=O)OC(C)(C)C)nc4n3CC(=O)OCC)C(=O)OC(C)(C)C)nc21.

What is the InChIKey of ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?

The InChIKey is NLECEERYIMFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60Cl2N10O8/c1-9-63-33(59)26-55-28-49-35-37(47)51-41(53-39(35)55)56(43(61)65-45(3,4)5)24-16-12-15-19-32-50-36-38(48)52-42(54-40(36)57(32)27-34(60)64-10-2)58(44(62)66-46(6,7)8)25-29-20-22-31(23-21-29)30-17-13-11-14-18-30/h20-23,28,30H,9-19,24-27H2,1-8H3.

What are the key properties of ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?

ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate has a molecular weight of 951.95 g/mol, XLogP of 9.54, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-[5-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-(2-ethoxy-2-oxoethyl)purin-8-yl]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 123647501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).