[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate

C16H16Cl2N4O7 — CID 87921820

IUPAC[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H16Cl2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m0/s1
InChIKeyPYXZXWLFAMZVPY-OXUWNYNTSA-N
MW447.23 g/mol
LogP1.46
Rot. Bonds5

About [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 87921820) has the molecular formula C16H16Cl2N4O7 and a molecular weight of 447.23 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID87921820
Molecular FormulaC16H16Cl2N4O7
Molecular Weight447.23 g/mol
Exact Mass446.04
IUPAC Name[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H16Cl2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m0/s1
InChIKeyPYXZXWLFAMZVPY-OXUWNYNTSA-N
XLogP1.46
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl 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)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[(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
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 71752665
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate (CID 87921820) is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is PYXZXWLFAMZVPY-OXUWNYNTSA-N. The full InChI is InChI=1S/C16H16Cl2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 447.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87921820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).