[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate

C21H29ClN6O7 — CID 22868449

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate
SMILESCCO[C@H]1CCCN1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H29ClN6O7/c1-5-32-14-7-6-8-28(14)26-18-15-19(25-21(22)24-18)27(10-23-15)20-17(34-12(3)30)16(33-11(2)29)13(35-20)9-31-4/h10,13-14,16-17,20H,5-9H2,1-4H3,(H,24,25,26)/t13-,14+,16-,17-,20-/m1/s1
InChIKeyOETHLDHRCKMMNQ-QUYZETPZSA-N
MW512.95 g/mol
LogP1.67
Rot. Bonds9

About [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate (PubChem CID 22868449) has the molecular formula C21H29ClN6O7 and a molecular weight of 512.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate
PubChem CID22868449
Molecular FormulaC21H29ClN6O7
Molecular Weight512.95 g/mol
Exact Mass512.18
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate
SMILESCCO[C@H]1CCCN1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H29ClN6O7/c1-5-32-14-7-6-8-28(14)26-18-15-19(25-21(22)24-18)27(10-23-15)20-17(34-12(3)30)16(33-11(2)29)13(35-20)9-31-4/h10,13-14,16-17,20H,5-9H2,1-4H3,(H,24,25,26)/t13-,14+,16-,17-,20-/m1/s1
InChIKeyOETHLDHRCKMMNQ-QUYZETPZSA-N
XLogP1.67
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)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

(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 86750100
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 18336822
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87662480
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2-(nitrooxymethyl)oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 25001166
[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate (CID 22868449) is [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate is CCO[C@H]1CCCN1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate?
The InChIKey is OETHLDHRCKMMNQ-QUYZETPZSA-N. The full InChI is InChI=1S/C21H29ClN6O7/c1-5-32-14-7-6-8-28(14)26-18-15-19(25-21(22)24-18)27(10-23-15)20-17(34-12(3)30)16(33-11(2)29)13(35-20)9-31-4/h10,13-14,16-17,20H,5-9H2,1-4H3,(H,24,25,26)/t13-,14+,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate has a molecular weight of 512.95 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 22868449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).