Compound C32H44N7O20P3S

4-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]phenyl]-4-oxobutanoic acid

CAS: 72471-59-1

Molecular Formula	`C32H44N7O20P3S`
Molecular Weight	971.7 g/mol
LogP	-4.9
Topological Polar Surface Area	443.0 A2
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	25
Rotatable Bonds	25
Exact Mass	971.1575
Heavy Atoms	63
Complexity	1780.0

Chemical Identifiers

CAS Number	72471-59-1
SMILES	`CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4C(=O)CCC(=O)O)O`
InChIKey	`AVOVYFCDODUXLY-UHFFFAOYSA-N`

📖 Product Overview

Compound C32H44N7O20P3S (CAS: 72471-59-1) is a chemical compound with molecular formula C32H44N7O20P3S and molecular weight 971.7 g/mol. Its IUPAC systematic name is 4-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]phenyl]-4-oxobutanoic acid. LogP -4.9 Topological Polar Surface Area 443.0 A2 Hydrogen Bond Donors 10 Hydrogen Bond Acceptors 25 Rotatable Bonds 25 Exact Mass 971.1575 Heavy Atoms 63 Complexity 1780.0 InChI Key: AVOVYFCDODUXLY-UHFFFAOYSA-N. SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4C(=O)CCC(=O)O)O.

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