(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol

C30H41N7O3 — CID 118280965

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol (PubChem CID 118280965) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol
• PubChem CID: 118280965
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol
• SMILES: CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCC2=Nc3cc(C(C)(C)C)ccc3C2)C1
• InChI: InChI=1S/C30H41N7O3/c1-5-36(14-23-25(38)26(39)29(40-23)37-16-34-24-27(31)32-15-33-28(24)37)21-10-17(11-21)6-9-20-12-18-7-8-19(30(2,3)4)13-22(18)35-20/h7-8,13,15-17,21,23,25-26,29,38-39H,5-6,9-12,14H2,1-4H3,(H2,31,32,33)/t17?,21?,23-,25-,26-,29-/m1/s1
• InChIKey: MOZMHHFKIRAUCN-TZVJDHOGSA-N
• XLogP: 3.53
• TPSA: 134.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
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-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol (CID 118280965) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol is CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCC2=Nc3cc(C(C)(C)C)ccc3C2)C1.

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

The InChIKey is MOZMHHFKIRAUCN-TZVJDHOGSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-5-36(14-23-25(38)26(39)29(40-23)37-16-34-24-27(31)32-15-33-28(24)37)21-10-17(11-21)6-9-20-12-18-7-8-19(30(2,3)4)13-22(18)35-20/h7-8,13,15-17,21,23,25-26,29,38-39H,5-6,9-12,14H2,1-4H3,(H2,31,32,33)/t17?,21?,23-,25-,26-,29-/m1/s1.

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 547.70 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 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-(6-tert-butyl-3H-indol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 118280965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).