[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C15H24N2O19P2S — CID 46936423

IUPAC[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESO=c1ccn([C@@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyFQANCGQCBCUSMI-LJMZODOWSA-N
MW630.37 g/mol
LogP-4.90
Rot. Bonds10

About [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 46936423) has the molecular formula C15H24N2O19P2S and a molecular weight of 630.37 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID46936423
Molecular FormulaC15H24N2O19P2S
Molecular Weight630.37 g/mol
Exact Mass630.02
IUPAC Name[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESO=c1ccn([C@@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyFQANCGQCBCUSMI-LJMZODOWSA-N
XLogP-4.90
TPSA331.13 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.37
LogP ≤ 5-4.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid with MolForge

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Related Compounds

[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56845790
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 25011746
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 100993015
[(2R,3R,4S,5S,6R)-6-[dideuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 101334319
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate
CID 158873243
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate
CID 89271052
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 157398751
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate
CID 1165
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4R,5R)-5-[(1S)-2-fluoro-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl] hydrogen phosphate
CID 101452176
[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 1164

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 46936423) is [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is FQANCGQCBCUSMI-LJMZODOWSA-N. The full InChI is InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 630.37 g/mol, XLogP of -4.90, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 46936423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).