[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate

C17H18Cl2N4O6 — CID 11113065

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C17H18Cl2N4O6/c1-7(24)27-12-10(5-26-9-3-4-9)29-16(13(12)28-8(2)25)23-6-20-11-14(18)21-17(19)22-15(11)23/h6,9-10,12-13,16H,3-5H2,1-2H3/t10-,12-,13-,16-/m1/s1
InChIKeyIXAVAEZQBKCDCW-XNIJJKJLSA-N
MW445.26 g/mol
LogP2.07
Rot. Bonds6

About [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate (PubChem CID 11113065) has the molecular formula C17H18Cl2N4O6 and a molecular weight of 445.26 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
PubChem CID11113065
Molecular FormulaC17H18Cl2N4O6
Molecular Weight445.26 g/mol
Exact Mass444.06
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C17H18Cl2N4O6/c1-7(24)27-12-10(5-26-9-3-4-9)29-16(13(12)28-8(2)25)23-6-20-11-14(18)21-17(19)22-15(11)23/h6,9-10,12-13,16H,3-5H2,1-2H3/t10-,12-,13-,16-/m1/s1
InChIKeyIXAVAEZQBKCDCW-XNIJJKJLSA-N
XLogP2.07
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(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-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
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-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(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
[(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
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate (CID 11113065) is [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC2CC2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate?
The InChIKey is IXAVAEZQBKCDCW-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H18Cl2N4O6/c1-7(24)27-12-10(5-26-9-3-4-9)29-16(13(12)28-8(2)25)23-6-20-11-14(18)21-17(19)22-15(11)23/h6,9-10,12-13,16H,3-5H2,1-2H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate has a molecular weight of 445.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 11113065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).