2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate

C6H14NO8P — CID 163859987

IUPAC2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate
SMILESO=NCC(CO)OP(=O)(O)OCC(O)CO
InChIInChI=1S/C6H14NO8P/c8-2-5(10)4-14-16(12,13)15-6(3-9)1-7-11/h5-6,8-10H,1-4H2,(H,12,13)
InChIKeyIIWQKVMHMAMHMU-UHFFFAOYSA-N
MW259.15 g/mol
LogP-1.40
Rot. Bonds9

About 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate

2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate (PubChem CID 163859987) has the molecular formula C6H14NO8P and a molecular weight of 259.15 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate
PubChem CID163859987
Molecular FormulaC6H14NO8P
Molecular Weight259.15 g/mol
Exact Mass259.05
IUPAC Name2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate
SMILESO=NCC(CO)OP(=O)(O)OCC(O)CO
InChIInChI=1S/C6H14NO8P/c8-2-5(10)4-14-16(12,13)15-6(3-9)1-7-11/h5-6,8-10H,1-4H2,(H,12,13)
InChIKeyIIWQKVMHMAMHMU-UHFFFAOYSA-N
XLogP-1.40
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 175855975
CID 175855975
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium
CID 87778117
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
CID 134128771
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990
[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
CID 89473518
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[bis(2-hydroxyethyl)amino] 2,3-dihydroxypropyl hydrogen phosphate
CID 175400653
disodium;[(2R)-2,3-dihydroxypropyl] phosphate
CID 73416363
[(2S)-2,3-dihydroxypropyl] phosphate
CID 7048685

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate (CID 163859987) is 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate is O=NCC(CO)OP(=O)(O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate?
The InChIKey is IIWQKVMHMAMHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO8P/c8-2-5(10)4-14-16(12,13)15-6(3-9)1-7-11/h5-6,8-10H,1-4H2,(H,12,13).
What are the key properties of 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate?
2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate has a molecular weight of 259.15 g/mol, XLogP of -1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (1-hydroxy-3-nitrosopropan-2-yl) hydrogen phosphate is sourced from PubChem (CID 163859987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).