1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate) (ammonium salt)

Catalog Number	ACM852043380
CAS	852043-38-0
Synonyms	08:0 PI(3,4,5)P3
IUPAC Name	Azane;[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
Molecular Weight	894.67
Molecular Formula	C25H62N4O22P4
Canonical SMILES	[H][C@@](COP(O[C@H]1[C@H](O)[C@@H](OP([O-])(O)=O)[C@H](OP(O)([O-])=O)[C@@H](OP(O)([O-])=O)[C@H]1O)([O-])=O)(OC(CCCCCCC)=O)COC(CCCCCCC)=O.[NH4+].[NH4+].[NH4+].[NH4+]
Purity	99%+
Physical State	Powder
Storage Conditions	-20 °C

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate) (ammonium salt)?

The molecular formula is C25H62N4O22P4.

What is the molecular weight of 1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate) (ammonium salt)?

The molecular weight is 894.7g/mol.

How many heavy atoms are present in 1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate) (ammonium salt)?

There are 55 heavy atoms present.

What is the exact mass of the compound?

The exact mass is 894.28061761.

What is the Canonical SMILES representation of 1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate) (ammonium salt)?

CCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])O)OC(=O)CCCCCCC.[NH4+].[NH4+].[NH4+].[NH4+]

How many rotatable bonds are there in the compound?

There are 28 rotatable bonds.

What is the IUPAC Name of the compound?

The IUPAC Name is tetraazanium;[(1S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate.

What is the InChIKey of the compound?

The InChIKey is PUTXTEPMJCMBOI-YMUUEJEMSA-N.

How many hydrogen bond acceptors are present in the compound?

There are 22 hydrogen bond acceptors.

What is the monoisotopic mass of the compound?

The monoisotopic mass is 894.28061761.

Our products and services are for research use only and cannot be used for any clinical purposes.

Online Inquiry

1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate) (ammonium salt) (852043-38-0)

Send A Message