(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C32H39N11O4 — CID 56615892

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 56615892) has the molecular formula C32H39N11O4 and a molecular weight of 641.74 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 56615892
• Molecular Formula: C32H39N11O4
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.32
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCOCC5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C32H39N11O4/c1-2-43-39-29(38-40-43)27-25(44)26(45)31(47-27)42-20-35-24-28(36-32(37-30(24)42)33-13-14-41-15-17-46-18-16-41)34-19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,23,25-27,31,44-45H,2,13-19H2,1H3,(H2,33,34,36,37)/t25-,26+,27-,31+/m0/s1
• InChIKey: CCYUSUQOSHABQD-OVDFTCDZSA-N
• XLogP: 1.81
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 56615892) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCOCC5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is CCYUSUQOSHABQD-OVDFTCDZSA-N. The full InChI is InChI=1S/C32H39N11O4/c1-2-43-39-29(38-40-43)27-25(44)26(45)31(47-27)42-20-35-24-28(36-32(37-30(24)42)33-13-14-41-15-17-46-18-16-41)34-19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,23,25-27,31,44-45H,2,13-19H2,1H3,(H2,33,34,36,37)/t25-,26+,27-,31+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 641.74 g/mol, XLogP of 1.81, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 56615892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).