CAS 82494-50-6 | S-NITROSO-COENZYME A | CAS Number 82494-50-6

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82494-50-6 | S-NITROSO-COENZYME A

CAS No: 82494-50-6 Catalog No: AG00507T MDL No:

Product Description

Catalog Number:

AG00507T

Chemical Name:

S-NITROSO-COENZYME A

CAS Number:

82494-50-6

Molecular Formula:

C21H35N8O17P3S

Molecular Weight:

796.5323

IUPAC Name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-nitrososulfanylethylamino)-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate

InChI:

InChI=1S/C21H35N8O17P3S/c1-21(2,16(32)19(33)24-4-3-12(30)23-5-6-50-28-34)8-43-49(40,41)46-48(38,39)42-7-11-15(45-47(35,36)37)14(31)20(44-11)29-10-27-13-17(22)25-9-26-18(13)29/h9-11,14-16,20,31-32H,3-8H2,1-2H3,(H,23,30)(H,24,33)(H,38,39)(H,40,41)(H2,22,25,26)(H2,35,36,37)/t11-,14-,15-,16+,20-/m1/s1

InChI Key:

CNWRHTNOZSOAKE-IBOSZNHHSA-N

SMILES:

O=NSCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Properties

Complexity:

1330

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

796.105g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

796.531g/mol

Monoisotopic Mass:

796.105g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

401A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-6.1

Literature

Title	Journal
The vasodilator potency of the endothelium-derived relaxing factor, L-S-nitrosocysteine, is impaired in conscious spontaneously hypertensive rats.	Vascular pharmacology 20060601