(2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol

C34H40N8O4 — CID 70139518

About (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol

(2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol (PubChem CID 70139518) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70139518
• Molecular Formula: C34H40N8O4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.32
• IUPAC Name: (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
• SMILES: CCc1cc([C@@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@H]2O)on1
• InChI: InChI=1S/C34H40N8O4/c1-2-23-17-26(46-41-23)30-28(43)29(44)33(45-30)42-19-37-27-31(39-34(40-32(27)42)38-24-15-13-22(35)14-16-24)36-18-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,22,24-25,28-30,33,43-44H,2,13-16,18,35H2,1H3,(H2,36,38,39,40)/t22?,24?,28-,29-,30+,33-/m1/s1
• InChIKey: RKWULRTUQLOHPU-VEIWVINISA-N
• XLogP: 4.29
• TPSA: 169.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol (CID 70139518) is (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol is CCc1cc([C@@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@H]2O)on1.

What is the InChIKey of (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

The InChIKey is RKWULRTUQLOHPU-VEIWVINISA-N. The full InChI is InChI=1S/C34H40N8O4/c1-2-23-17-26(46-41-23)30-28(43)29(44)33(45-30)42-19-37-27-31(39-34(40-32(27)42)38-24-15-13-22(35)14-16-24)36-18-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,22,24-25,28-30,33,43-44H,2,13-16,18,35H2,1H3,(H2,36,38,39,40)/t22?,24?,28-,29-,30+,33-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?

(2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol has a molecular weight of 624.75 g/mol, XLogP of 4.29, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70139518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).