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

C25H33N7O3S — CID 67975506

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

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 67975506) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol
• PubChem CID: 67975506
• Molecular Formula: C25H33N7O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• IUPAC Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol
• SMILES: CC(C)(C)c1ccc2nc(CCCCSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1
• InChI: InChI=1S/C25H33N7O3S/c1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-36-11-17-20(33)21(34)24(35-17)32-13-29-19-22(26)27-12-28-23(19)32/h7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28)/t17-,20-,21-,24-/m1/s1
• InChIKey: YWOKPPHAOVNTTE-FGSUIDRYSA-N
• XLogP: 2.96
• TPSA: 147.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol (CID 67975506) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCCCSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.

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

The InChIKey is YWOKPPHAOVNTTE-FGSUIDRYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-36-11-17-20(33)21(34)24(35-17)32-13-29-19-22(26)27-12-28-23(19)32/h7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28)/t17-,20-,21-,24-/m1/s1.

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

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 511.65 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 67975506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).