2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid

C20H21NO13P2 — CID 90987353

IUPAC2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc(C#Cc3ccccc3)c(O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C20H21NO13P2/c22-15(23)10-35(28,29)34-36(30,31)32-9-14-16(24)17(25)18(33-14)13-8-12(19(26)21-20(13)27)7-6-11-4-2-1-3-5-11/h1-5,8,14,16-18,24-25H,9-10H2,(H,22,23)(H,28,29)(H,30,31)(H2,21,26,27)/t14-,16?,17+,18+/m1/s1
InChIKeyMUMCPQRDTLJCID-POSNEVNJSA-N
MW545.33 g/mol
LogP0.05
Rot. Bonds8

About 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid

2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid (PubChem CID 90987353) has the molecular formula C20H21NO13P2 and a molecular weight of 545.33 g/mol. Its IUPAC name is 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid
PubChem CID90987353
Molecular FormulaC20H21NO13P2
Molecular Weight545.33 g/mol
Exact Mass545.05
IUPAC Name2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc(C#Cc3ccccc3)c(O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C20H21NO13P2/c22-15(23)10-35(28,29)34-36(30,31)32-9-14-16(24)17(25)18(33-14)13-8-12(19(26)21-20(13)27)7-6-11-4-2-1-3-5-11/h1-5,8,14,16-18,24-25H,9-10H2,(H,22,23)(H,28,29)(H,30,31)(H2,21,26,27)/t14-,16?,17+,18+/m1/s1
InChIKeyMUMCPQRDTLJCID-POSNEVNJSA-N
XLogP0.05
TPSA233.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.33
LogP ≤ 50.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22280305
[[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146173775
[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112583
carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
CID 59812728
CID 155906115
CID 155906115
[[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543317
[[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146173718
[[(2R,3R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230984
[[(2R,4S,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118149095
[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112588
[[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 24754990
[[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543294

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid?
The IUPAC name of 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid (CID 90987353) is 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid?
The canonical SMILES for 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid is O=C(O)CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc(C#Cc3ccccc3)c(O)[nH]c2=O)[C@@H](O)C1O.
What is the InChIKey of 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid?
The InChIKey is MUMCPQRDTLJCID-POSNEVNJSA-N. The full InChI is InChI=1S/C20H21NO13P2/c22-15(23)10-35(28,29)34-36(30,31)32-9-14-16(24)17(25)18(33-14)13-8-12(19(26)21-20(13)27)7-6-11-4-2-1-3-5-11/h1-5,8,14,16-18,24-25H,9-10H2,(H,22,23)(H,28,29)(H,30,31)(H2,21,26,27)/t14-,16?,17+,18+/m1/s1.
What are the key properties of 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid?
2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid has a molecular weight of 545.33 g/mol, XLogP of 0.05, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 90987353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).