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

Catalog Number	ACM1246303116
CAS	1246303-11-6
Synonyms	08:0 PI(4)P
IUPAC Name	Diazanium;[(2R,3R,5R,6S)-4-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,3,5,6-tetrahydroxycyclohexyl] hydrogen phosphate
Molecular Weight	700.6
Molecular Formula	C25H54N2O16P2
Canonical SMILES	CCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)OP(=O)(O)[O-])O)O)OC(=O)CCCCCCC.[NH4+].[NH4+]
InChI	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)24(21(29)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
InChI Key	GRYUDEZZGXKOJR-XMXDBXOESA-N
Purity	99%+
Complexity	887
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	5
Exact Mass	700.29485763
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)[O-])O)O)OC(=O)CCCCCCC.[NH4+].[NH4+]
Monoisotopic Mass	700.29485763
Physical State	Powder
Rotatable Bond Count	24
Storage Conditions	-20 °C
Topological Polar Surface Area	264 Ų

Knowledge & Learning Case Study Q&A

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

The molecular formula is C25H54N2O16P2.

What is the molecular weight of the compound?

The molecular weight is 700.6g/mol.

What is the IUPAC name of the compound?

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

How many defined atom stereocenters does the compound have?

It has 2 defined atom stereocenters.

What is the Canonical SMILES representation of the compound?

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

How many hydrogen bond acceptors does the compound have?

It has 16 hydrogen bond acceptors.

What is the exact mass of the compound?

The exact mass is 700.29485763.

How many rotatable bonds are present in the compound?

There are 24 rotatable bonds.

What is the InChIKey of the compound?

The InChIKey is GRYUDEZZGXKOJR-HQWQKHCESA-N.

What is one of the Depositor-Supplied Synonyms for the compound?

One of the synonyms is 08:0 PI(4)P.

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1,2-Dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate) (ammonium salt) (1246303-11-6)

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