(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol

C34H37N5O5 — CID 90251449

About (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol (PubChem CID 90251449) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
• PubChem CID: 90251449
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
• SMILES: CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CC)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C34H37N5O5/c1-5-26-28(40)33(3,41)31(44-26)39-21-35-27-29(39)36-32(37-30(27)43-6-2)38-34(22-13-9-7-10-14-22,23-15-11-8-12-16-23)24-17-19-25(42-4)20-18-24/h7-21,26,28,31,40-41H,5-6H2,1-4H3,(H,36,37,38)/t26-,28-,31-,33-/m1/s1
• InChIKey: NQZVQTHWASSYTF-SGRBNEAFSA-N
• XLogP: 5.06
• TPSA: 123.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol (CID 90251449) is (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CC)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol?

The InChIKey is NQZVQTHWASSYTF-SGRBNEAFSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-5-26-28(40)33(3,41)31(44-26)39-21-35-27-29(39)36-32(37-30(27)43-6-2)38-34(22-13-9-7-10-14-22,23-15-11-8-12-16-23)24-17-19-25(42-4)20-18-24/h7-21,26,28,31,40-41H,5-6H2,1-4H3,(H,36,37,38)/t26-,28-,31-,33-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol?

(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol has a molecular weight of 595.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol is sourced from PubChem (CID 90251449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).