(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

C27H32ClF3N8O3 — CID 67774016

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (PubChem CID 67774016) has the molecular formula C27H32ClF3N8O3 and a molecular weight of 609.05 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• PubChem CID: 67774016
• Molecular Formula: C27H32ClF3N8O3
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.22
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• SMILES: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
• InChI: InChI=1S/C27H32ClF3N8O3/c1-12(2)38(9-19-22(40)23(41)26(42-19)39-11-35-21-24(32)33-10-34-25(21)39)14-5-13(6-14)3-4-20-36-17-7-15(27(29,30)31)16(28)8-18(17)37-20/h7-8,10-14,19,22-23,26,40-41H,3-6,9H2,1-2H3,(H,36,37)(H2,32,33,34)/t13?,14?,19-,22-,23-,26-/m1/s1
• InChIKey: FSBYBXLZXZDTLZ-QCDJNBTLSA-N
• XLogP: 3.70
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (CID 67774016) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

The InChIKey is FSBYBXLZXZDTLZ-QCDJNBTLSA-N. The full InChI is InChI=1S/C27H32ClF3N8O3/c1-12(2)38(9-19-22(40)23(41)26(42-19)39-11-35-21-24(32)33-10-34-25(21)39)14-5-13(6-14)3-4-20-36-17-7-15(27(29,30)31)16(28)8-18(17)37-20/h7-8,10-14,19,22-23,26,40-41H,3-6,9H2,1-2H3,(H,36,37)(H2,32,33,34)/t13?,14?,19-,22-,23-,26-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol has a molecular weight of 609.05 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 67774016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).