9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-2-chloro-6-(2-propylimidazol-1-yl)purine

Update Time: 2025-04-25 16:33:36

	Common Name	9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-2-chloro-6-(2-propylimidazol-1-yl)purine	English Name	9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-2-chloro-6-(2-propylimidazol-1-yl)purine
	CAS NO.	N/A	Molecular Weight	520.9
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₂H₂₅ClN₆O₇	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-2-chloro-6-(2-propylimidazol-1-yl)purine

Molecular Formula	C22H25ClN6O7
Molecular Weight	520.9
Exact Mass	520.1473249
LogP	1.80
Standard SMILES	CCCc1nccn1-c1nc(Cl)nc2c1ncn2C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
Canonical SMILES	CCCC1=NC=CN1C2=NC(=NC3=C2N=CN3C4C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)Cl
Isomeric SMILES	CCCC1=NC=CN1C2=NC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)Cl
Standard InChI Identifier	InChI=1S/C22H25ClN6O7/c1-5-6-15-24-7-8-28(15)19-16-20(27-22(23)26-19)29(10-25-16)21-18(35-13(4)32)17(34-12(3)31)14(36-21)9-33-11(2)30/h7-8,10,14,17-18,21H,5-6,9H2,1-4H3/t14-,17-,18-,21-/m1/s1
Standard InChI Key	SPYFOHUVROEHCY-HAXDFEGKSA-N
Compound Complexity	824.00
computational chemistry	Hydrogen Bond Acceptor Count：11 Hydrogen Bond Donor Count：0 Rotatable Bond Count：11 Heavy Atom Count：36 Total Chiral Atom Count：4 Defined Chiral Atom Count：4 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：520.1473249