[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid

C15H24N2O10P2S — CID 170365031

IUPAC[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
SMILESCO[C@H]1C(n2ccc(=O)[nH]c2=O)C[C@H](/C=C/P(=O)(O)O)[C@H]1OP(=O)(O)OCCSC
InChIInChI=1S/C15H24N2O10P2S/c1-25-14-11(17-5-3-12(18)16-15(17)19)9-10(4-7-28(20,21)22)13(14)27-29(23,24)26-6-8-30-2/h3-5,7,10-11,13-14H,6,8-9H2,1-2H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/b7-4+/t10-,11?,13+,14-/m0/s1
InChIKeyLSQXBBHOLHBYMH-KOCQCYLYSA-N
MW486.38 g/mol
LogP0.67
Rot. Bonds10

About [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid

[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid (PubChem CID 170365031) has the molecular formula C15H24N2O10P2S and a molecular weight of 486.38 g/mol. Its IUPAC name is [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
PubChem CID170365031
Molecular FormulaC15H24N2O10P2S
Molecular Weight486.38 g/mol
Exact Mass486.06
IUPAC Name[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
SMILESCO[C@H]1C(n2ccc(=O)[nH]c2=O)C[C@H](/C=C/P(=O)(O)O)[C@H]1OP(=O)(O)OCCSC
InChIInChI=1S/C15H24N2O10P2S/c1-25-14-11(17-5-3-12(18)16-15(17)19)9-10(4-7-28(20,21)22)13(14)27-29(23,24)26-6-8-30-2/h3-5,7,10-11,13-14H,6,8-9H2,1-2H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/b7-4+/t10-,11?,13+,14-/m0/s1
InChIKeyLSQXBBHOLHBYMH-KOCQCYLYSA-N
XLogP0.67
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365171
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
CID 170365057
3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 175940654
2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid
CID 170365438
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methoxycyclopentyl]ethyl-methoxyphosphinic acid
CID 170364552
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 118933232
[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate
CID 123726760
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
CID 170364546
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 102016840
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643
CID 88572292
CID 88572292

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid (CID 170365031) is [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid is CO[C@H]1C(n2ccc(=O)[nH]c2=O)C[C@H](/C=C/P(=O)(O)O)[C@H]1OP(=O)(O)OCCSC.
What is the InChIKey of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
The InChIKey is LSQXBBHOLHBYMH-KOCQCYLYSA-N. The full InChI is InChI=1S/C15H24N2O10P2S/c1-25-14-11(17-5-3-12(18)16-15(17)19)9-10(4-7-28(20,21)22)13(14)27-29(23,24)26-6-8-30-2/h3-5,7,10-11,13-14H,6,8-9H2,1-2H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/b7-4+/t10-,11?,13+,14-/m0/s1.
What are the key properties of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid has a molecular weight of 486.38 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid is sourced from PubChem (CID 170365031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).