[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate

C32H31ClN6O6 — CID 11039472

IUPAC[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1
InChIInChI=1S/C32H31ClN6O6/c1-4-22-15-24(45-38-22)26-27(42-18(2)40)28(43-19(3)41)31(44-26)39-17-35-25-29(36-32(33)37-30(25)39)34-16-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15,17,23,26-28,31H,4,16H2,1-3H3,(H,34,36,37)/t26-,27-,28-,31-/m1/s1
InChIKeyIOWUVNHIPVXHLO-QNCJLPSESA-N
MW631.09 g/mol
LogP5.41
Rot. Bonds10

About [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate

[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate (PubChem CID 11039472) has the molecular formula C32H31ClN6O6 and a molecular weight of 631.09 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
PubChem CID11039472
Molecular FormulaC32H31ClN6O6
Molecular Weight631.09 g/mol
Exact Mass630.20
IUPAC Name[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1
InChIInChI=1S/C32H31ClN6O6/c1-4-22-15-24(45-38-22)26-27(42-18(2)40)28(43-19(3)41)31(44-26)39-17-35-25-29(36-32(33)37-30(25)39)34-16-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15,17,23,26-28,31H,4,16H2,1-3H3,(H,34,36,37)/t26-,27-,28-,31-/m1/s1
InChIKeyIOWUVNHIPVXHLO-QNCJLPSESA-N
XLogP5.41
TPSA143.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate 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

(2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70139518
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70141725
[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
CID 18336824
9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine
CID 21355833
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 68967271
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 25028277
(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 25028060
[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 22972468
[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87636264
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
[(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-hydroxyoxolan-3-yl] acetate
CID 57185830
[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate
CID 22868440

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate (CID 11039472) is [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1.
What is the InChIKey of [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate?
The InChIKey is IOWUVNHIPVXHLO-QNCJLPSESA-N. The full InChI is InChI=1S/C32H31ClN6O6/c1-4-22-15-24(45-38-22)26-27(42-18(2)40)28(43-19(3)41)31(44-26)39-17-35-25-29(36-32(33)37-30(25)39)34-16-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15,17,23,26-28,31H,4,16H2,1-3H3,(H,34,36,37)/t26-,27-,28-,31-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate?
[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate has a molecular weight of 631.09 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 11039472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).