[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate

C22H20Cl2FN5O7 — CID 18336822

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4F)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H20Cl2FN5O7/c1-9(31)34-7-15-17(35-10(2)32)18(36-11(3)33)21(37-15)30-8-26-16-19(28-22(24)29-20(16)30)27-14-5-4-12(23)6-13(14)25/h4-6,8,15,17-18,21H,7H2,1-3H3,(H,27,28,29)/t15-,17-,18-,21-/m1/s1
InChIKeyHYBSFKWYRVJQLG-QTQZEZTPSA-N
MW556.33 g/mol
LogP3.34
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 18336822) has the molecular formula C22H20Cl2FN5O7 and a molecular weight of 556.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID18336822
Molecular FormulaC22H20Cl2FN5O7
Molecular Weight556.33 g/mol
Exact Mass555.07
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4F)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H20Cl2FN5O7/c1-9(31)34-7-15-17(35-10(2)32)18(36-11(3)33)21(37-15)30-8-26-16-19(28-22(24)29-20(16)30)27-14-5-4-12(23)6-13(14)25/h4-6,8,15,17-18,21H,7H2,1-3H3,(H,27,28,29)/t15-,17-,18-,21-/m1/s1
InChIKeyHYBSFKWYRVJQLG-QTQZEZTPSA-N
XLogP3.34
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
CID 87965535
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
CID 23022907
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 169057909
[(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
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69195945
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(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-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
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)-3,4-diacetyloxy-5-[2-iodo-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 87730742

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4F)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is HYBSFKWYRVJQLG-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O7/c1-9(31)34-7-15-17(35-10(2)32)18(36-11(3)33)21(37-15)30-8-26-16-19(28-22(24)29-20(16)30)27-14-5-4-12(23)6-13(14)25/h4-6,8,15,17-18,21H,7H2,1-3H3,(H,27,28,29)/t15-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 556.33 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 18336822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).