[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H27O12P3S2 — CID 174000331

IUPAC[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSS[C@@H](C)O[C@@H]1C[C@H](c2ccccccccc2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H27O12P3S2/c1-14(35-34-2)27-17-12-16(15-10-8-6-4-3-5-7-9-11-15)28-18(17)13-26-32(22,23)30-33(24,25)29-31(19,20)21/h3-11,14,16-18H,12-13H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,21)/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,10-8+,11-9-,15-10+,15-11+/t14-,16+,17+,18+/m0/s1
InChIKeyAKBZNAPVUFHINY-ZCQFEIHLSA-N
MW592.46 g/mol
LogP4.73
Rot. Bonds12

About [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174000331) has the molecular formula C18H27O12P3S2 and a molecular weight of 592.46 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID174000331
Molecular FormulaC18H27O12P3S2
Molecular Weight592.46 g/mol
Exact Mass592.02
IUPAC Name[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSS[C@@H](C)O[C@@H]1C[C@H](c2ccccccccc2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H27O12P3S2/c1-14(35-34-2)27-17-12-16(15-10-8-6-4-3-5-7-9-11-15)28-18(17)13-26-32(22,23)30-33(24,25)29-31(19,20)21/h3-11,14,16-18H,12-13H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,21)/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,10-8+,11-9-,15-10+,15-11+/t14-,16+,17+,18+/m0/s1
InChIKeyAKBZNAPVUFHINY-ZCQFEIHLSA-N
XLogP4.73
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.46
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155048737
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140722272
[(2R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 170937039
CID 147341265
CID 147341265
[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164978112
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(1-methylsulfanyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406054
CID 174089336
CID 174089336
CID 161379011
CID 161379011
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
CID 170936952

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174000331) is [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CSS[C@@H](C)O[C@@H]1C[C@H](c2ccccccccc2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is AKBZNAPVUFHINY-ZCQFEIHLSA-N. The full InChI is InChI=1S/C18H27O12P3S2/c1-14(35-34-2)27-17-12-16(15-10-8-6-4-3-5-7-9-11-15)28-18(17)13-26-32(22,23)30-33(24,25)29-31(19,20)21/h3-11,14,16-18H,12-13H2,1-2H3,(H,22,23)(H,24,25)(H2,19,20,21)/b4-3-,5-3-,6-4-,7-5+,8-6+,9-7+,10-8+,11-9-,15-10+,15-11+/t14-,16+,17+,18+/m0/s1.
What are the key properties of [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 592.46 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(cyclodecapentaenyl)-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174000331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).