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N, N-Dimethyl-ATP

CAT: 0013-GTR19279723-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279723-01Size:10 mg
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Description
N, N-Dimethyl-ATP is a monomeric material used in nucleic acid synthesis.
CAS Number
2677-93-2
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N (C) C) N=CN3) O[C@H] (COP (OP (OP (=O) (O) O) (=O) O) (=O) O) [C@H]1O
Molecular Formula
C12H20N5O13P3
Molecular Weight
535.24
Notes
For research use only.

Chemical Information

P-P-P-m66Ade-Ribf
CAS Number2677-93-2
PubChem CID54267263
IUPAC Name[[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC12H20N5O13P3
Molecular Weight535.23
XLogP-4.9
Topological Polar Surface Area256
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity846
SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C12H20N5O13P3/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKey
RHQFATSPMOXQFG-WOUKDFQISA-N
Chemical Structure
2D Structure
2D structure of P-P-P-m66Ade-Ribf
CAS: 2677-93-2
CID: 54267263
Formula: C12H20N5O13P3
MW: 535.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.23
XLogP3-4.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass535.02704670
Monoisotopic Mass535.02704670
Topological Polar Surface Area256 Ų
Heavy Atom Count33
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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