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

C15H26N2O10P2 — CID 170365438

IUPAC2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid
SMILESCO[C@@H]1[C@@H](CCP(=O)(O)O)C[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OP(=O)(O)OC(C)C
InChIInChI=1S/C15H26N2O10P2/c1-9(2)26-29(23,24)27-14-11(17-6-4-12(18)16-15(17)19)8-10(13(14)25-3)5-7-28(20,21)22/h4,6,9-11,13-14H,5,7-8H2,1-3H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/t10-,11-,13+,14-/m0/s1
InChIKeyCYPWGVFNZNMJJQ-VTPLQMEGSA-N
MW456.33 g/mol
LogP0.59
Rot. Bonds9

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

2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid (PubChem CID 170365438) has the molecular formula C15H26N2O10P2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid
PubChem CID170365438
Molecular FormulaC15H26N2O10P2
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC Name2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid
SMILESCO[C@@H]1[C@@H](CCP(=O)(O)O)C[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OP(=O)(O)OC(C)C
InChIInChI=1S/C15H26N2O10P2/c1-9(2)26-29(23,24)27-14-11(17-6-4-12(18)16-15(17)19)8-10(13(14)25-3)5-7-28(20,21)22/h4,6,9-11,13-14H,5,7-8H2,1-3H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/t10-,11-,13+,14-/m0/s1
InChIKeyCYPWGVFNZNMJJQ-VTPLQMEGSA-N
XLogP0.59
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 50.59
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

2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
CID 170364546
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
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)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
CID 170365057
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
CID 88572292
CID 88572292
3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
CID 172557056
[(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)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365171
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid?
The IUPAC name of 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid (CID 170365438) is 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid.
What is the SMILES notation for 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid?
The canonical SMILES for 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid is CO[C@@H]1[C@@H](CCP(=O)(O)O)C[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OP(=O)(O)OC(C)C.
What is the InChIKey of 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid?
The InChIKey is CYPWGVFNZNMJJQ-VTPLQMEGSA-N. The full InChI is InChI=1S/C15H26N2O10P2/c1-9(2)26-29(23,24)27-14-11(17-6-4-12(18)16-15(17)19)8-10(13(14)25-3)5-7-28(20,21)22/h4,6,9-11,13-14H,5,7-8H2,1-3H3,(H,23,24)(H,16,18,19)(H2,20,21,22)/t10-,11-,13+,14-/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid?
2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid has a molecular weight of 456.33 g/mol, XLogP of 0.59, 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,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid is sourced from PubChem (CID 170365438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).