(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol

C25H31BrN8O2 — CID 118595043

About (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 118595043) has the molecular formula C25H31BrN8O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
• PubChem CID: 118595043
• Molecular Formula: C25H31BrN8O2
• Molecular Weight: 555.48 g/mol
• Exact Mass: 554.18
• IUPAC Name: (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
• SMILES: CN(C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(Br)cc3[nH]2)C1
• InChI: InChI=1S/C25H31BrN8O2/c1-33(16-6-13(7-16)2-5-20-31-17-4-3-15(26)9-18(17)32-20)10-14-8-19(23(36)22(14)35)34-12-30-21-24(27)28-11-29-25(21)34/h3-4,9,11-14,16,19,22-23,35-36H,2,5-8,10H2,1H3,(H,31,32)(H2,27,28,29)/t13?,14-,16?,19-,22-,23+/m1/s1
• InChIKey: CDXASLSBJPSTEP-KNSBVHEFSA-N
• XLogP: 2.67
• TPSA: 142.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (CID 118595043) is (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is CN(C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(Br)cc3[nH]2)C1.

What is the InChIKey of (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?

The InChIKey is CDXASLSBJPSTEP-KNSBVHEFSA-N. The full InChI is InChI=1S/C25H31BrN8O2/c1-33(16-6-13(7-16)2-5-20-31-17-4-3-15(26)9-18(17)32-20)10-14-8-19(23(36)22(14)35)34-12-30-21-24(27)28-11-29-25(21)34/h3-4,9,11-14,16,19,22-23,35-36H,2,5-8,10H2,1H3,(H,31,32)(H2,27,28,29)/t13?,14-,16?,19-,22-,23+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 555.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 118595043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).