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

C13H20N2O9P2S — CID 170365171

IUPAC[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
SMILESCO[C@@H]1[C@H](OP(O)(=S)OC)[C@@H](/C=C/P(=O)(O)O)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O9P2S/c1-22-12-9(15-5-3-10(16)14-13(15)17)7-8(4-6-25(18,19)20)11(12)24-26(21,27)23-2/h3-6,8-9,11-12H,7H2,1-2H3,(H,21,27)(H,14,16,17)(H2,18,19,20)/b6-4+/t8-,9-,11+,12-,26?/m0/s1
InChIKeyPBSGGSZIICXKHP-DGTKDPALSA-N
MW442.32 g/mol
LogP0.05
Rot. Bonds7

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

[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid (PubChem CID 170365171) has the molecular formula C13H20N2O9P2S and a molecular weight of 442.32 g/mol. Its IUPAC name is [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
PubChem CID170365171
Molecular FormulaC13H20N2O9P2S
Molecular Weight442.32 g/mol
Exact Mass442.04
IUPAC Name[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
SMILESCO[C@@H]1[C@H](OP(O)(=S)OC)[C@@H](/C=C/P(=O)(O)O)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O9P2S/c1-22-12-9(15-5-3-10(16)14-13(15)17)7-8(4-6-25(18,19)20)11(12)24-26(21,27)23-2/h3-6,8-9,11-12H,7H2,1-2H3,(H,21,27)(H,14,16,17)(H2,18,19,20)/b6-4+/t8-,9-,11+,12-,26?/m0/s1
InChIKeyPBSGGSZIICXKHP-DGTKDPALSA-N
XLogP0.05
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365031
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
CID 170364546
[(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-[(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
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
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174091955
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
CID 174010645
CID 174148102
CID 174148102
[(E)-2-[(2S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 70899830

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid (CID 170365171) is [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid is CO[C@@H]1[C@H](OP(O)(=S)OC)[C@@H](/C=C/P(=O)(O)O)C[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
The InChIKey is PBSGGSZIICXKHP-DGTKDPALSA-N. The full InChI is InChI=1S/C13H20N2O9P2S/c1-22-12-9(15-5-3-10(16)14-13(15)17)7-8(4-6-25(18,19)20)11(12)24-26(21,27)23-2/h3-6,8-9,11-12H,7H2,1-2H3,(H,21,27)(H,14,16,17)(H2,18,19,20)/b6-4+/t8-,9-,11+,12-,26?/m0/s1.
What are the key properties of [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid?
[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid has a molecular weight of 442.32 g/mol, XLogP of 0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid is sourced from PubChem (CID 170365171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).