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

C32H34N6O6 — CID 46874163

IUPAC(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]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)c2ccccc2)c1
InChIInChI=1S/C32H34N6O6/c1-42-22-13-20(14-23(15-22)43-2)24(19-9-5-3-6-10-19)16-33-29-26-30(37-32(36-29)35-21-11-7-4-8-12-21)38(18-34-26)31-28(41)27(40)25(17-39)44-31/h3-15,18,24-25,27-28,31,39-41H,16-17H2,1-2H3,(H2,33,35,36,37)/t24?,25-,27-,28-,31?/m1/s1
InChIKeyBPNMKPHMQGZYIM-WRCJCCOTSA-N
MW598.66 g/mol
LogP3.44
Rot. Bonds11

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

(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874163) has the molecular formula C32H34N6O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]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-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874163
Molecular FormulaC32H34N6O6
Molecular Weight598.66 g/mol
Exact Mass598.25
IUPAC Name(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]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)c2ccccc2)c1
InChIInChI=1S/C32H34N6O6/c1-42-22-13-20(14-23(15-22)43-2)24(19-9-5-3-6-10-19)16-33-29-26-30(37-32(36-29)35-21-11-7-4-8-12-21)38(18-34-26)31-28(41)27(40)25(17-39)44-31/h3-15,18,24-25,27-28,31,39-41H,16-17H2,1-2H3,(H2,33,35,36,37)/t24?,25-,27-,28-,31?/m1/s1
InChIKeyBPNMKPHMQGZYIM-WRCJCCOTSA-N
XLogP3.44
TPSA156.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-[[2-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100968488
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]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-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874163) is (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]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-phenylethyl]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-phenylethyl]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)c2ccccc2)c1.
What is the InChIKey of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BPNMKPHMQGZYIM-WRCJCCOTSA-N. The full InChI is InChI=1S/C32H34N6O6/c1-42-22-13-20(14-23(15-22)43-2)24(19-9-5-3-6-10-19)16-33-29-26-30(37-32(36-29)35-21-11-7-4-8-12-21)38(18-34-26)31-28(41)27(40)25(17-39)44-31/h3-15,18,24-25,27-28,31,39-41H,16-17H2,1-2H3,(H2,33,35,36,37)/t24?,25-,27-,28-,31?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 598.66 g/mol, XLogP of 3.44, 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-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).