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

C32H46N8O3 — CID 175079661

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

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (PubChem CID 175079661) has the molecular formula C32H46N8O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• PubChem CID: 175079661
• Molecular Formula: C32H46N8O3
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.37
• IUPAC Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• SMILES: CCC(CC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)C(C)C)C1)c1nc2ccc(C(C)(C)C)cc2[nH]1
• InChI: InChI=1S/C32H46N8O3/c1-7-19(29-37-22-9-8-20(32(4,5)6)13-23(22)38-29)10-18-11-21(12-18)39(17(2)3)14-24-26(41)27(42)31(43-24)40-16-36-25-28(33)34-15-35-30(25)40/h8-9,13,15-19,21,24,26-27,31,41-42H,7,10-12,14H2,1-6H3,(H,37,38)(H2,33,34,35)/t18?,19?,21?,24-,26-,27+,31-/m1/s1
• InChIKey: RNDXRJMFFUZQAG-RDDUNBAVSA-N
• XLogP: 4.27
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (CID 175079661) is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is CCC(CC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)C(C)C)C1)c1nc2ccc(C(C)(C)C)cc2[nH]1.

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

The InChIKey is RNDXRJMFFUZQAG-RDDUNBAVSA-N. The full InChI is InChI=1S/C32H46N8O3/c1-7-19(29-37-22-9-8-20(32(4,5)6)13-23(22)38-29)10-18-11-21(12-18)39(17(2)3)14-24-26(41)27(42)31(43-24)40-16-36-25-28(33)34-15-35-30(25)40/h8-9,13,15-19,21,24,26-27,31,41-42H,7,10-12,14H2,1-6H3,(H,37,38)(H2,33,34,35)/t18?,19?,21?,24-,26-,27+,31-/m1/s1.

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

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol has a molecular weight of 590.77 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 175079661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).