NAD+, Free Acid

CAT: 0024-sc-208084BSize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-208084BSize:1 g

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CAS Number

53-84-9

Chemical Information

Nadide

NAD zwitterion is a NAD. It has a role as a geroprotector. It is functionally related to a deamido-NAD zwitterion. It is a conjugate base of a NAD(+).

CAS Number	53-84-9
PubChem CID	5892
IUPAC Name	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Molecular Formula	C21H27N7O14P2
Molecular Weight	663.4
XLogP	-6
Topological Polar Surface Area	321
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	11
Heavy Atom Count	44
Formal Charge	0
Complexity	1120

SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N

InChI

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

Chemical Structure

2D Structure

CAS: 53-84-9

CID: 5892

Formula: C21H27N7O14P2

MW: 663.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	663.4
XLogP3	-6
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	11
Exact Mass	663.10912256
Monoisotopic Mass	663.10912256
Topological Polar Surface Area	321 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1120
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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NAD+, Free Acid

Chemical Information

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