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DATP - Solution

CAT: 0013-GTR19236598Size: 100 mLDry Ice: NoHazardous: No
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CAT#:0013-GTR19236598Size:100 mL
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Description
100 mM Sodium salt solution
CAS Number
1927-31-7
Product Name Alternative
100 mM Sodium salt solution
Concentration
100 mM - 110 mM
Purity
≥ 99 % (HPLC)
Form
Clear aqueous solution
Smiles
C (/C=C/c1cn (c (=O) [nH]c1=O) [C@H]1C[C@@H] ([C@H] (O1) COP (=O) (O) OP (=O) (O) OP (=O) (O) O) O) NC (=O) CCCCCNC (=O) CCCCCNC (=O) c1ccc (c (C (=O) O) c1) c1c2c (oc3-c1ccc (=[NH2+]) c3S (=O) (=O) [O-]) c (c (cc2) N) S (=O) (=O) O
Molecular Formula
C10H16N5O12P3 (free acid)
Molecular Weight
491.18 g/mol (free acid)
Storage Conditions
Store at -20 °C
Notes
For research use only.
Applications Notes
Spectroscopic Properties: λmax 259 nm, ε 15.1 L mmol-1 cm-1 (Tris-HCl pH 7.0)

Chemical Information

Datp

DATP is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a 2'-deoxyadenosine 5'-phosphate and a purine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dATP(3-).

CAS Number1927-31-7
PubChem CID15993
IUPAC Name[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC10H16N5O12P3
Molecular Weight491.18
XLogP-4.4
Topological Polar Surface Area259
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity769
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey
SUYVUBYJARFZHO-RRKCRQDMSA-N
Chemical Structure
2D Structure
2D structure of Datp
CAS: 1927-31-7
CID: 15993
Formula: C10H16N5O12P3
MW: 491.18
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight491.18
XLogP3-4.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass491.00083196
Monoisotopic Mass491.00083196
Topological Polar Surface Area259 Ų
Heavy Atom Count30
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes