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SPS ATP

CAT: 0013-GTR19279779-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279779-02Size:50 mg
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Description
SPS ATP is a monomeric material used in nucleic acid synthesis.
CAS Number
163586-84-3
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OP (=O) (O) O) (=O) O) (=S) S) [C@H]1O
Molecular Formula
C10H16N5O11P3S2
Molecular Weight
539.3
Notes
For research use only.

Chemical Information

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphinothioyl] phosphono hydrogen phosphate
CAS Number163586-84-3
PubChem CID10392483
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphinothioyl] phosphono hydrogen phosphate
Molecular FormulaC10H16N5O11P3S2
Molecular Weight539.3
XLogP-3
Topological Polar Surface Area275
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity808
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(OP(=O)(O)OP(=O)(O)O)S)O)O)N
InChI
InChI=1S/C10H16N5O11P3S2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-29(30,31)26-28(21,22)25-27(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,30,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
PQRFOSSIHAGIKK-KQYNXXCUSA-N
Chemical Structure
2D Structure
2D structure of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphinothioyl] phosphono hydrogen phosphate
CAS: 163586-84-3
CID: 10392483
Formula: C10H16N5O11P3S2
MW: 539.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.3
XLogP3-3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass538.95005968
Monoisotopic Mass538.95005968
Topological Polar Surface Area275 Ų
Heavy Atom Count31
Formal Charge0
Complexity808
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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