1,2-Dioctanoyl-sn-glycero-3-(phosphoinositol-3-phosphate) (ammonium salt)

Catalog Number	ACM299216981
CAS	299216-98-1
Synonyms	08:0 PI(3)P
IUPAC Name	Disodium;[(1R,2R,3S,4R,5S,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl] hydrogen phosphate
Molecular Weight	700.65
Molecular Formula	C25H54N2O16P2
Canonical SMILES	[H][C@@](COP([O-])(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])(O)=O)[C@H]1O)=O)(OC(CCCCCCC)=O)COC(CCCCCCC)=O.[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-(phosphoinositol-3-phosphate) (ammonium salt)?

The molecular formula is C25H54N2O16P2.

What is the molecular weight of the compound?

The molecular weight is 700.6 g/mol.

How many heavy atoms are present in the compound?

There are 45 heavy atoms present.

What is the Canonical SMILES representation of the compound?

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

What is the IUPAC name of the compound?

The IUPAC name is diazanium;[(1R,3S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl] hydrogen phosphate.

How many computed properties are provided for this compound?

There are 12 computed properties provided.

What is the InChI code for the compound?

The InChI code is InChI=1S/C25H48O16P2.2H3N/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34;;/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34);2*1H3/t17-,20?,21?,22?,23?,24-,25+;;/m1../s1

How many hydrogen bond acceptors are there in the compound?

There are 16 hydrogen bond acceptors in the compound.

What is the name given by the depositor for this compound?

The depositor supplied synonyms include "08:0 PI(3)P, 1,2-dioctanoyl-sn-glycero-3-(phosphoinositol-3-phosphate) (ammonium salt), powder".

What is the topological polar surface area of the compound?

The topological polar surface area is 264.

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1,2-Dioctanoyl-sn-glycero-3-(phosphoinositol-3-phosphate) (ammonium salt) (299216-98-1)

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