[hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate

C7H15O12P2S- — CID 59086965

IUPAC[hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate
SMILESCC1OC(CC[P+]([O-])(O)OS(=O)(=O)[O-])C(OP(=O)(O)O)C1O
InChIInChI=1S/C7H16O12P2S/c1-4-6(8)7(18-21(11,12)13)5(17-4)2-3-20(9,10)19-22(14,15)16/h4-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)(H,14,15,16)/p-1
InChIKeyNXNAUGPGNSVPEA-UHFFFAOYSA-M
MW385.20 g/mol
LogP-2.41
Rot. Bonds7

About [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate

[hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate (PubChem CID 59086965) has the molecular formula C7H15O12P2S- and a molecular weight of 385.20 g/mol. Its IUPAC name is [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate.

Molecular Properties

Compound Name[hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate
PubChem CID59086965
Molecular FormulaC7H15O12P2S-
Molecular Weight385.20 g/mol
Exact Mass384.98
IUPAC Name[hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate
SMILESCC1OC(CC[P+]([O-])(O)OS(=O)(=O)[O-])C(OP(=O)(O)O)C1O
InChIInChI=1S/C7H16O12P2S/c1-4-6(8)7(18-21(11,12)13)5(17-4)2-3-20(9,10)19-22(14,15)16/h4-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)(H,14,15,16)/p-1
InChIKeyNXNAUGPGNSVPEA-UHFFFAOYSA-M
XLogP-2.41
TPSA205.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 5-2.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 22884854
[4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] (2,3,4-trihydroxy-5-methoxypentyl) hydrogen phosphate
CID 20654327
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
CID 14311455
[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate
CID 59148902
(4-hydroxycyclohexyl) [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] phosphate
CID 59148899
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
2-[2-(2-hydroxyethoxy)ethoxy]ethyl [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] phosphate
CID 59148897
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 69108412

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate?
The IUPAC name of [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate (CID 59086965) is [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate.
What is the SMILES notation for [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate?
The canonical SMILES for [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate is CC1OC(CC[P+]([O-])(O)OS(=O)(=O)[O-])C(OP(=O)(O)O)C1O.
What is the InChIKey of [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate?
The InChIKey is NXNAUGPGNSVPEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O12P2S/c1-4-6(8)7(18-21(11,12)13)5(17-4)2-3-20(9,10)19-22(14,15)16/h4-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)(H,14,15,16)/p-1.
What are the key properties of [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate?
[hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate has a molecular weight of 385.20 g/mol, XLogP of -2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[2-(4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl)ethyl]-oxidophosphaniumyl] sulfate is sourced from PubChem (CID 59086965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).