N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1H-imidazol-4-yl)ethylamino)-6-(pentan-3-ylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)propionamide

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

	Common Name	N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1H-imidazol-4-yl)ethylamino)-6-(pentan-3-ylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)propionamide	English Name	N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1H-imidazol-4-yl)ethylamino)-6-(pentan-3-ylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)propionamide
	CAS NO.	N/A	Molecular Weight	513.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₅H₃₉N₉O₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1H-imidazol-4-yl)ethylamino)-6-(pentan-3-ylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)propionamide

Molecular Formula	C25H39N9O3
Molecular Weight	513.6
Exact Mass	513.31758614
LogP	1.60
Standard SMILES	CCC(=O)NC1CC(n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)C(O)C1O
Canonical SMILES	CCC(CC)NC1=C2C(=NC(=N1)NCCC3=CN(C=N3)CC)N(C=N2)C4CC(C(C4O)O)NC(=O)CC
Isomeric SMILES	CCC(CC)NC1=C2C(=NC(=N1)NCCC3=CN(C=N3)CC)N(C=N2)[C@@H]4C[C@@H]([C@H]([C@H]4O)O)NC(=O)CC
Standard InChI Identifier	InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
Standard InChI Key	BHLNXDOZTJNVFB-KKXYHZGYSA-N
Compound Complexity	730.00
computational chemistry	Hydrogen Bond Acceptor Count：9 Hydrogen Bond Donor Count：5 Rotatable Bond Count：12 Heavy Atom Count：37 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：513.31758614