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

C16H26N2O9P2S — CID 170365057

IUPAC[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
SMILESCO[C@@H]1[C@@H](/C=C/P(=O)(O)OC)CC(n2ccc(=O)[nH]c2=O)[C@@H]1OP(O)(=S)OC(C)C
InChIInChI=1S/C16H26N2O9P2S/c1-10(2)26-29(23,30)27-15-12(18-7-5-13(19)17-16(18)20)9-11(14(15)24-3)6-8-28(21,22)25-4/h5-8,10-12,14-15H,9H2,1-4H3,(H,21,22)(H,23,30)(H,17,19,20)/b8-6+/t11-,12?,14+,15-,29?/m0/s1
InChIKeyYQCUNIPKWOLVHS-QQMKABSUSA-N
MW484.40 g/mol
LogP1.49
Rot. Bonds9

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

[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid (PubChem CID 170365057) has the molecular formula C16H26N2O9P2S and a molecular weight of 484.40 g/mol. Its IUPAC name is [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
PubChem CID170365057
Molecular FormulaC16H26N2O9P2S
Molecular Weight484.40 g/mol
Exact Mass484.08
IUPAC Name[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
SMILESCO[C@@H]1[C@@H](/C=C/P(=O)(O)OC)CC(n2ccc(=O)[nH]c2=O)[C@@H]1OP(O)(=S)OC(C)C
InChIInChI=1S/C16H26N2O9P2S/c1-10(2)26-29(23,30)27-15-12(18-7-5-13(19)17-16(18)20)9-11(14(15)24-3)6-8-28(21,22)25-4/h5-8,10-12,14-15H,9H2,1-4H3,(H,21,22)(H,23,30)(H,17,19,20)/b8-6+/t11-,12?,14+,15-,29?/m0/s1
InChIKeyYQCUNIPKWOLVHS-QQMKABSUSA-N
XLogP1.49
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
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)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
CID 174010645
2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid
CID 170365438
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365031
[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
CID 177266869
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
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
[(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
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid?
The IUPAC name of [(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) is [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid.
What is the SMILES notation for [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid?
The canonical SMILES for [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid is CO[C@@H]1[C@@H](/C=C/P(=O)(O)OC)CC(n2ccc(=O)[nH]c2=O)[C@@H]1OP(O)(=S)OC(C)C.
What is the InChIKey of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid?
The InChIKey is YQCUNIPKWOLVHS-QQMKABSUSA-N. The full InChI is InChI=1S/C16H26N2O9P2S/c1-10(2)26-29(23,30)27-15-12(18-7-5-13(19)17-16(18)20)9-11(14(15)24-3)6-8-28(21,22)25-4/h5-8,10-12,14-15H,9H2,1-4H3,(H,21,22)(H,23,30)(H,17,19,20)/b8-6+/t11-,12?,14+,15-,29?/m0/s1.
What are the key properties of [(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid?
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid has a molecular weight of 484.40 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 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)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid is sourced from PubChem (CID 170365057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).