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

C15H26N2O9P2S — CID 170364546

IUPAC2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
SMILESCO[C@@H]1[C@H](OP(O)(=S)OC(C)C)[C@@H](CCP(=O)(O)O)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H26N2O9P2S/c1-9(2)25-28(23,29)26-13-10(5-7-27(20,21)22)8-11(14(13)24-3)17-6-4-12(18)16-15(17)19/h4,6,9-11,13-14H,5,7-8H2,1-3H3,(H,23,29)(H,16,18,19)(H2,20,21,22)/t10-,11+,13+,14-,28?/m0/s1
InChIKeyBCHIBZSXDXRKFG-FWIZMBNMSA-N
MW472.39 g/mol
LogP0.71
Rot. Bonds9

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

2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid (PubChem CID 170364546) has the molecular formula C15H26N2O9P2S and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
PubChem CID170364546
Molecular FormulaC15H26N2O9P2S
Molecular Weight472.39 g/mol
Exact Mass472.08
IUPAC Name2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
SMILESCO[C@@H]1[C@H](OP(O)(=S)OC(C)C)[C@@H](CCP(=O)(O)O)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H26N2O9P2S/c1-9(2)25-28(23,29)26-13-10(5-7-27(20,21)22)8-11(14(13)24-3)17-6-4-12(18)16-15(17)19/h4,6,9-11,13-14H,5,7-8H2,1-3H3,(H,23,29)(H,16,18,19)(H2,20,21,22)/t10-,11+,13+,14-,28?/m0/s1
InChIKeyBCHIBZSXDXRKFG-FWIZMBNMSA-N
XLogP0.71
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid with MolForge

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Related Compounds

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)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
CID 170365057
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-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365171
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
CID 172557056
2-[(1R,2R,3S,4S)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxy-3-methoxy-4-methylcyclopentyl]ethylphosphonic acid
CID 170364515
[(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
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365031
[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
CID 101180478
CID 88572292
CID 88572292
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid?
The IUPAC name of 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid (CID 170364546) is 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid.
What is the SMILES notation for 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid?
The canonical SMILES for 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid is CO[C@@H]1[C@H](OP(O)(=S)OC(C)C)[C@@H](CCP(=O)(O)O)C[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid?
The InChIKey is BCHIBZSXDXRKFG-FWIZMBNMSA-N. The full InChI is InChI=1S/C15H26N2O9P2S/c1-9(2)25-28(23,29)26-13-10(5-7-27(20,21)22)8-11(14(13)24-3)17-6-4-12(18)16-15(17)19/h4,6,9-11,13-14H,5,7-8H2,1-3H3,(H,23,29)(H,16,18,19)(H2,20,21,22)/t10-,11+,13+,14-,28?/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid?
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid has a molecular weight of 472.39 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid is sourced from PubChem (CID 170364546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).