(2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C32H40N8O4 — CID 139693159

About (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 139693159) has the molecular formula C32H40N8O4 and a molecular weight of 601.73 g/mol. Its IUPAC name is (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 139693159
• Molecular Formula: C32H40N8O4
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.32
• IUPAC Name: (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: [2H]CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(CC)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H40N8O4/c1-3-33-30(43)27-25(41)26(42)31(44-27)40-19-35-24-28(37-32(38-29(24)40)36-22-15-16-39(4-2)18-22)34-17-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,25-27,31,41-42H,3-4,15-18H2,1-2H3,(H,33,43)(H2,34,36,37,38)/t22?,25-,26+,27-,31?/m0/s1/i1D
• InChIKey: XLEMAGNEXGTRJK-QJPGORNASA-N
• XLogP: 2.33
• TPSA: 149.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 139693159) is (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is [2H]CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(CC)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is XLEMAGNEXGTRJK-QJPGORNASA-N. The full InChI is InChI=1S/C32H40N8O4/c1-3-33-30(43)27-25(41)26(42)31(44-27)40-19-35-24-28(37-32(38-29(24)40)36-22-15-16-39(4-2)18-22)34-17-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,25-27,31,41-42H,3-4,15-18H2,1-2H3,(H,33,43)(H2,34,36,37,38)/t22?,25-,26+,27-,31?/m0/s1/i1D.

What are the key properties of (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 601.73 g/mol, XLogP of 2.33, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 139693159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).