[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate

C21H16Cl2FN5O5 — CID 87965535

IUPAC[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4F)nc(Cl)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H16Cl2FN5O5/c1-4-14-16(32-9(2)30)17(33-10(3)31)20(34-14)29-8-25-15-18(27-21(23)28-19(15)29)26-13-6-5-11(22)7-12(13)24/h1,5-8,14,16-17,20H,2-3H3,(H,26,27,28)/t14-,16+,17-,20-/m1/s1
InChIKeyMYSCURTVGRHTBB-XNWPKKHHSA-N
MW508.29 g/mol
LogP3.41
Rot. Bonds5

About [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate (PubChem CID 87965535) has the molecular formula C21H16Cl2FN5O5 and a molecular weight of 508.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
PubChem CID87965535
Molecular FormulaC21H16Cl2FN5O5
Molecular Weight508.29 g/mol
Exact Mass507.05
IUPAC Name[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
SMILESC#C[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4F)nc(Cl)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H16Cl2FN5O5/c1-4-14-16(32-9(2)30)17(33-10(3)31)20(34-14)29-8-25-15-18(27-21(23)28-19(15)29)26-13-6-5-11(22)7-12(13)24/h1,5-8,14,16-17,20H,2-3H3,(H,26,27,28)/t14-,16+,17-,20-/m1/s1
InChIKeyMYSCURTVGRHTBB-XNWPKKHHSA-N
XLogP3.41
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[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-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 18336822
[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate
CID 134229785
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(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-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(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
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate (CID 87965535) is [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate is C#C[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,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
The InChIKey is MYSCURTVGRHTBB-XNWPKKHHSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O5/c1-4-14-16(32-9(2)30)17(33-10(3)31)20(34-14)29-8-25-15-18(27-21(23)28-19(15)29)26-13-6-5-11(22)7-12(13)24/h1,5-8,14,16-17,20H,2-3H3,(H,26,27,28)/t14-,16+,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate?
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate has a molecular weight of 508.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate is sourced from PubChem (CID 87965535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).