Mutaprodenafil

CAT: 1299-RM-M211600-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M211600-01Size:10 mg

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CAS Number

1387577-30-1

Synonyms

5- (5- (((3R,5S) -3,5-dimethylpiperazin-1-yl) sulfonyl) -2-ethoxyphenyl) -1-methyl-7- ((1-methyl-4-nitro-1H-imidazol-5-yl) thio) -3-propyl-1H-pyrazolo[4,3-d]pyrimidine

Molecular Formula

C27H35N9O5S2

Molecular Weight

629.75

Target Alternative Name

Mutaprodenafil

Product Name Synonym

5- (5- (((3R,5S) -3,5-dimethylpiperazin-1-yl) sulfonyl) -2-ethoxyphenyl) -1-methyl-7- ((1-methyl-4-nitro-1H-imidazol-5-yl) thio) -3-propyl-1H-pyrazolo[4,3-d]pyrimidine

Chemical Information

Mutaprodenafil

a sildenafil analog with imidazole moiety isolated from a dietary supplement; structure in first source

CAS Number	1387577-30-1
PubChem CID	54672068
IUPAC Name	5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-7-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-3-propylpyrazolo[4,5-d]pyrimidine
Molecular Formula	C27H35N9O5S2
Molecular Weight	629.8
XLogP	3.5
Topological Polar Surface Area	200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Heavy Atom Count	43
Formal Charge	0
Complexity	1050

SMILES

CCCC1=NN(C2=C1N=C(N=C2SC3=C(N=CN3C)[N+](=O)[O-])C4=C(C=CC(=C4)S(=O)(=O)N5C[C@H](N[C@H](C5)C)C)OCC)C

InChI

InChI=1S/C27H35N9O5S2/c1-7-9-20-22-23(34(6)32-20)26(42-27-25(36(37)38)28-15-33(27)5)31-24(30-22)19-12-18(10-11-21(19)41-8-2)43(39,40)35-13-16(3)29-17(4)14-35/h10-12,15-17,29H,7-9,13-14H2,1-6H3/t16-,17+

InChIKey

BKSGUKFLKLIEQV-CALCHBBNSA-N

Chemical Structure

2D Structure

CAS: 1387577-30-1

CID: 54672068

Formula: C27H35N9O5S2

MW: 629.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	629.8
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	629.22025760
Monoisotopic Mass	629.22025760
Topological Polar Surface Area	200 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
sc-477652	Mutaprodenafil

Mutaprodenafil

Chemical Information

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