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

C34H33N5O6 — CID 90247979

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

(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 90247979) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 90247979
• Molecular Formula: C34H33N5O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.24
• IUPAC Name: (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21
• InChI: InChI=1S/C34H33N5O6/c1-4-33(42)28(41)26(20-40)45-31(33)39-21-35-27-29(39)36-32(37-30(27)44-5-2)38-34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(43-3)19-17-24/h1,6-19,21,26,28,31,40-42H,5,20H2,2-3H3,(H,36,37,38)/t26-,28-,31-,33-/m1/s1
• InChIKey: KVIITBADEZJKMD-SGRBNEAFSA-N
• XLogP: 3.25
• TPSA: 144.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 90247979) is (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol is C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21.

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

The InChIKey is KVIITBADEZJKMD-SGRBNEAFSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-4-33(42)28(41)26(20-40)45-31(33)39-21-35-27-29(39)36-32(37-30(27)44-5-2)38-34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(43-3)19-17-24/h1,6-19,21,26,28,31,40-42H,5,20H2,2-3H3,(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]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 607.67 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 11 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]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 90247979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).