[(E)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ethenyl]phosphonic acid

Update Time: 2025-04-25 16:31:57

	Common Name	[(E)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ethenyl]phosphonic acid	English Name	[(E)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ethenyl]phosphonic acid
	CAS NO.	N/A	Molecular Weight	437.24
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₁₂H₁₇N₅O₉P₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	[(E)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ethenyl]phosphonic acid

Molecular Formula	C12H17N5O9P2
Molecular Weight	437.24
Exact Mass	437.05015113
LogP	-4.90
Standard SMILES	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)C=CP(=O)(O)O)C(O)C1O
Canonical SMILES	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(C=CP(=O)(O)O)O)O)O)N
Isomeric SMILES	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(/C=C/P(=O)(O)O)O)O)O)N
Standard InChI Identifier	InChI=1S/C12H17N5O9P2/c13-10-7-11(15-4-14-10)17(5-16-7)12-9(19)8(18)6(26-12)3-25-28(23,24)2-1-27(20,21)22/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/b2-1+/t6-,8-,9-,12-/m1/s1
Standard InChI Key	KIEKXBXXYDZWLQ-PVCWFOJLSA-N
Compound Complexity	692.00
computational chemistry	Hydrogen Bond Acceptor Count：13 Hydrogen Bond Donor Count：6 Rotatable Bond Count：6 Heavy Atom Count：28 Total Chiral Atom Count：4 Defined Chiral Atom Count：4 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：437.05015113