(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

C31H35N9O4 — CID 70020222

About (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (PubChem CID 70020222) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70020222
• Molecular Formula: C31H35N9O4
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.28
• IUPAC Name: (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
• SMILES: CCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCNC5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C31H35N9O4/c1-2-22-36-29(44-39-22)26-24(41)25(42)30(43-26)40-17-34-23-27(37-31(38-28(23)40)35-20-13-14-32-15-20)33-16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-21,24-26,30,32,41-42H,2,13-16H2,1H3,(H2,33,35,37,38)/t20?,24-,25+,26-,30+/m0/s1
• InChIKey: OKTUDTXNUDZKHS-QBANNAISSA-N
• XLogP: 2.78
• TPSA: 168.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (CID 70020222) is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is CCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCNC5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

The InChIKey is OKTUDTXNUDZKHS-QBANNAISSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-2-22-36-29(44-39-22)26-24(41)25(42)30(43-26)40-17-34-23-27(37-31(38-28(23)40)35-20-13-14-32-15-20)33-16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-21,24-26,30,32,41-42H,2,13-16H2,1H3,(H2,33,35,37,38)/t20?,24-,25+,26-,30+/m0/s1.

What are the key properties of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol has a molecular weight of 597.68 g/mol, XLogP of 2.78, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70020222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).