[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate

C25H21Cl2FN6O8 — CID 18336823

IUPAC[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1
InChIInChI=1S/C25H21Cl2FN6O8/c1-10(35)38-8-14-7-17(42-33-14)19-20(39-11(2)36)21(40-12(3)37)24(41-19)34-9-29-18-22(31-25(27)32-23(18)34)30-16-5-4-13(26)6-15(16)28/h4-7,9,19-21,24H,8H2,1-3H3,(H,30,31,32)/t19-,20-,21-,24-/m1/s1
InChIKeyXPDKQIRRQWIFJF-GECPAALWSA-N
MW623.38 g/mol
LogP4.20
Rot. Bonds8

About [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate

[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate (PubChem CID 18336823) has the molecular formula C25H21Cl2FN6O8 and a molecular weight of 623.38 g/mol. Its IUPAC name is [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
PubChem CID18336823
Molecular FormulaC25H21Cl2FN6O8
Molecular Weight623.38 g/mol
Exact Mass622.08
IUPAC Name[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1
InChIInChI=1S/C25H21Cl2FN6O8/c1-10(35)38-8-14-7-17(42-33-14)19-20(39-11(2)36)21(40-12(3)37)24(41-19)34-9-29-18-22(31-25(27)32-23(18)34)30-16-5-4-13(26)6-15(16)28/h4-7,9,19-21,24H,8H2,1-3H3,(H,30,31,32)/t19-,20-,21-,24-/m1/s1
InChIKeyXPDKQIRRQWIFJF-GECPAALWSA-N
XLogP4.20
TPSA169.79 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
The IUPAC name of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate (CID 18336823) is [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
The canonical SMILES for [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate is CC(=O)OCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1.
What is the InChIKey of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
The InChIKey is XPDKQIRRQWIFJF-GECPAALWSA-N. The full InChI is InChI=1S/C25H21Cl2FN6O8/c1-10(35)38-8-14-7-17(42-33-14)19-20(39-11(2)36)21(40-12(3)37)24(41-19)34-9-29-18-22(31-25(27)32-23(18)34)30-16-5-4-13(26)6-15(16)28/h4-7,9,19-21,24H,8H2,1-3H3,(H,30,31,32)/t19-,20-,21-,24-/m1/s1.
What are the key properties of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate has a molecular weight of 623.38 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(4-chloro-2-fluoroanilino)purin-9-yl]oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate is sourced from PubChem (CID 18336823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).