(2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate

C6H13NO8P- — CID 57339260

IUPAC(2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES[NH3+][C@@H](COP(=O)([O-])OC[C@H](O)CO)C(=O)[O-]
InChIInChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1
InChIKeyZWZWYGMENQVNFU-UHNVWZDZSA-M
MW258.14 g/mol
LogP-4.80
Rot. Bonds8

About (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate

(2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate (PubChem CID 57339260) has the molecular formula C6H13NO8P- and a molecular weight of 258.14 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate
PubChem CID57339260
Molecular FormulaC6H13NO8P-
Molecular Weight258.14 g/mol
Exact Mass258.04
IUPAC Name(2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES[NH3+][C@@H](COP(=O)([O-])OC[C@H](O)CO)C(=O)[O-]
InChIInChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1
InChIKeyZWZWYGMENQVNFU-UHNVWZDZSA-M
XLogP-4.80
TPSA166.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 5-4.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro 2,3-dihydroxypropyl phosphate
CID 22670557
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990
dipotassium;2,3-dihydroxypropyl phosphate;trihydrate
CID 23617466
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659
CID 175855975
CID 175855975
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate (CID 57339260) is (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate is [NH3+][C@@H](COP(=O)([O-])OC[C@H](O)CO)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate?
The InChIKey is ZWZWYGMENQVNFU-UHNVWZDZSA-M. The full InChI is InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1.
What are the key properties of (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate?
(2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate has a molecular weight of 258.14 g/mol, XLogP of -4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxypropanoate is sourced from PubChem (CID 57339260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).