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DPPI-4,5-P2 ammonium

CAT: 0931-TXB-00798-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00798-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1902292-78-7
Target
Others, Phospholipase
Related Pathways
Others, Metabolism
Bioactivity
) .
Smiles
O=P(O)(O)O[C@H]1[C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)(O)=O)[O-])[O-])OP(O)(O)=O.[NH4+].[NH4+]
Molecular Formula
C41H87N2O19P3
Molecular Weight
1005.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

diazanium;(1S,2R,3R,4S,5R,6R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-4-hydroxy-5,6-diphosphonooxycyclohexane-1,2-diolate
CAS Number1902292-78-7
PubChem CID178203565
IUPAC Namediazanium;(1S,2R,3R,4S,5R,6R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-4-hydroxy-5,6-diphosphonooxycyclohexane-1,2-diolate
Molecular FormulaC41H87N2O19P3
Molecular Weight1005.1
Topological Polar Surface Area310
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Heavy Atom Count65
Formal Charge0
Complexity1350
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[O-])[O-])OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC.[NH4+].[NH4+]
InChI
InChI=1S/C41H79O19P3.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52;;/h33,36-41,46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52);2*1H3/q-2;;/p+2/t33-,36-,37+,38+,39-,40-,41-;;/m1../s1
InChIKey
AXTRIIQYHLDVBY-NJLDAPDFSA-P
Chemical Structure
2D Structure
2D structure of diazanium;(1S,2R,3R,4S,5R,6R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-4-hydroxy-5,6-diphosphonooxycyclohexane-1,2-diolate
CAS: 1902292-78-7
CID: 178203565
Formula: C41H87N2O19P3
MW: 1005.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1005.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Exact Mass1004.51158954
Monoisotopic Mass1004.51158954
Topological Polar Surface Area310 Ų
Heavy Atom Count65
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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GTR19265659-01DPPI-4-P ammonium
HY-172325DPPI-5-P (ammonium)
GTR19265785-01DPPI-5-P ammonium
HY-172324DPPI-4-P (ammonium)
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