(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C33H36N6O6 — CID 46874105

IUPAC(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(OC)cc(C(CNc2nc(Nc3ccccc3)nc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIInChI=1S/C33H36N6O6/c1-19-9-7-8-12-24(19)25(20-13-22(43-2)15-23(14-20)44-3)16-34-30-27-31(38-33(37-30)36-21-10-5-4-6-11-21)39(18-35-27)32-29(42)28(41)26(17-40)45-32/h4-15,18,25-26,28-29,32,40-42H,16-17H2,1-3H3,(H2,34,36,37,38)/t25?,26-,28-,29-,32?/m1/s1
InChIKeyBXQDYCLKYSNPLC-CBNICVKLSA-N
MW612.69 g/mol
LogP3.75
Rot. Bonds11

About (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874105) has the molecular formula C33H36N6O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874105
Molecular FormulaC33H36N6O6
Molecular Weight612.69 g/mol
Exact Mass612.27
IUPAC Name(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(OC)cc(C(CNc2nc(Nc3ccccc3)nc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1
InChIInChI=1S/C33H36N6O6/c1-19-9-7-8-12-24(19)25(20-13-22(43-2)15-23(14-20)44-3)16-34-30-27-31(38-33(37-30)36-21-10-5-4-6-11-21)39(18-35-27)32-29(42)28(41)26(17-40)45-32/h4-15,18,25-26,28-29,32,40-42H,16-17H2,1-3H3,(H2,34,36,37,38)/t25?,26-,28-,29-,32?/m1/s1
InChIKeyBXQDYCLKYSNPLC-CBNICVKLSA-N
XLogP3.75
TPSA156.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874105) is (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(OC)cc(C(CNc2nc(Nc3ccccc3)nc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2C)c1.
What is the InChIKey of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BXQDYCLKYSNPLC-CBNICVKLSA-N. The full InChI is InChI=1S/C33H36N6O6/c1-19-9-7-8-12-24(19)25(20-13-22(43-2)15-23(14-20)44-3)16-34-30-27-31(38-33(37-30)36-21-10-5-4-6-11-21)39(18-35-27)32-29(42)28(41)26(17-40)45-32/h4-15,18,25-26,28-29,32,40-42H,16-17H2,1-3H3,(H2,34,36,37,38)/t25?,26-,28-,29-,32?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 612.69 g/mol, XLogP of 3.75, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).