1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea

C27H40N8O4 — CID 129136714

About 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea

1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea (PubChem CID 129136714) has the molecular formula C27H40N8O4 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 129136714
• Molecular Formula: C27H40N8O4
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.32
• IUPAC Name: 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
• SMILES: CO[C@H](CN(C)CCNC(=O)Nc1ccc(C(C)(C)C)cc1)[C@H]1OC(C)(C)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C27H40N8O4/c1-26(2,3)17-8-10-18(11-9-17)33-25(36)29-12-13-34(6)14-19(37-7)21-24(39-27(4,5)38-21)35-16-32-20-22(28)30-15-31-23(20)35/h8-11,15-16,19,21,24H,12-14H2,1-7H3,(H2,28,30,31)(H2,29,33,36)/t19-,21-,24-/m1/s1
• InChIKey: ZQTFMFVDBGXGIO-ZILOHOTNSA-N
• XLogP: 3.12
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea (CID 129136714) is 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea is CO[C@H](CN(C)CCNC(=O)Nc1ccc(C(C)(C)C)cc1)[C@H]1OC(C)(C)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is ZQTFMFVDBGXGIO-ZILOHOTNSA-N. The full InChI is InChI=1S/C27H40N8O4/c1-26(2,3)17-8-10-18(11-9-17)33-25(36)29-12-13-34(6)14-19(37-7)21-24(39-27(4,5)38-21)35-16-32-20-22(28)30-15-31-23(20)35/h8-11,15-16,19,21,24H,12-14H2,1-7H3,(H2,28,30,31)(H2,29,33,36)/t19-,21-,24-/m1/s1.

What are the key properties of 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?

1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 540.67 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 129136714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).