(2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H28N6O6 — CID 52915876

IUPAC(2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CCNc2nc(NC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C21H28N6O6/c1-31-12-4-3-11(7-13(12)32-2)5-6-22-19-16-20(25-10-24-16)27-21(26-19)23-8-14-17(29)18(30)15(9-28)33-14/h3-4,7,10,14-15,17-18,28-30H,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27)/t14-,15+,17+,18+/m0/s1
InChIKeyVWBXOZUJKZZGKE-BURFUSLBSA-N
MW460.49 g/mol
LogP-0.08
Rot. Bonds10

About (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 52915876) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID52915876
Molecular FormulaC21H28N6O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Name(2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CCNc2nc(NC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C21H28N6O6/c1-31-12-4-3-11(7-13(12)32-2)5-6-22-19-16-20(25-10-24-16)27-21(26-19)23-8-14-17(29)18(30)15(9-28)33-14/h3-4,7,10,14-15,17-18,28-30H,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27)/t14-,15+,17+,18+/m0/s1
InChIKeyVWBXOZUJKZZGKE-BURFUSLBSA-N
XLogP-0.08
TPSA166.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-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

Related Compounds

2-N-ethyl-6-N-[2-(4-methoxyphenyl)ethyl]-7H-purine-2,6-diamine
CID 117085395
(3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876406
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
6-N-[2-(4-methoxyphenyl)ethyl]-7H-purine-2,6-diamine
CID 39377702
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136955931
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
N-(3,4-dimethoxyphenyl)-2-propyl-7H-purin-6-amine
CID 10591280
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 52915876) is (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(CCNc2nc(NC[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc3nc[nH]c23)cc1OC.
What is the InChIKey of (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VWBXOZUJKZZGKE-BURFUSLBSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-31-12-4-3-11(7-13(12)32-2)5-6-22-19-16-20(25-10-24-16)27-21(26-19)23-8-14-17(29)18(30)15(9-28)33-14/h3-4,7,10,14-15,17-18,28-30H,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27)/t14-,15+,17+,18+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 460.49 g/mol, XLogP of -0.08, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-7H-purin-2-yl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 52915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).