(2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C25H28N6O5 — CID 59460412

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIInChI=1S/C25H28N6O5/c1-2-35-17-10-14(8-9-16(17)15-6-4-3-5-7-15)11-27-25-30-19-22(26)28-13-29-23(19)31(25)24-21(34)20(33)18(12-32)36-24/h3-10,13,18,20-21,24,32-34H,2,11-12H2,1H3,(H,27,30)(H2,26,28,29)/t18-,20-,21-,24-/m1/s1
InChIKeyVZKDFUYTJCVISC-UMCMBGNQSA-N
MW492.54 g/mol
LogP1.70
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59460412) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59460412
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIInChI=1S/C25H28N6O5/c1-2-35-17-10-14(8-9-16(17)15-6-4-3-5-7-15)11-27-25-30-19-22(26)28-13-29-23(19)31(25)24-21(34)20(33)18(12-32)36-24/h3-10,13,18,20-21,24,32-34H,2,11-12H2,1H3,(H,27,30)(H2,26,28,29)/t18-,20-,21-,24-/m1/s1
InChIKeyVZKDFUYTJCVISC-UMCMBGNQSA-N
XLogP1.70
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59460412) is (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VZKDFUYTJCVISC-UMCMBGNQSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-2-35-17-10-14(8-9-16(17)15-6-4-3-5-7-15)11-27-25-30-19-22(26)28-13-29-23(19)31(25)24-21(34)20(33)18(12-32)36-24/h3-10,13,18,20-21,24,32-34H,2,11-12H2,1H3,(H,27,30)(H2,26,28,29)/t18-,20-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 492.54 g/mol, XLogP of 1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[(3-ethoxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59460412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).