3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

C19H33N2O8P — CID 123746901

IUPAC3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(CC)(CC1CC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C19H33N2O8P/c1-5-18(4,26)30(27,28)29-19(6-2,7-3)11-12-10-13(16(24)15(12)23)21-9-8-14(22)20-17(21)25/h8-9,12-13,15-16,23-24,26H,5-7,10-11H2,1-4H3,(H,27,28)(H,20,22,25)
InChIKeyBLSYSRLHGAGVQY-UHFFFAOYSA-N
MW448.45 g/mol
LogP1.09
Rot. Bonds9

About 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123746901) has the molecular formula C19H33N2O8P and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID123746901
Molecular FormulaC19H33N2O8P
Molecular Weight448.45 g/mol
Exact Mass448.20
IUPAC Name3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(CC)(CC1CC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C19H33N2O8P/c1-5-18(4,26)30(27,28)29-19(6-2,7-3)11-12-10-13(16(24)15(12)23)21-9-8-14(22)20-17(21)25/h8-9,12-13,15-16,23-24,26H,5-7,10-11H2,1-4H3,(H,27,28)(H,20,22,25)
InChIKeyBLSYSRLHGAGVQY-UHFFFAOYSA-N
XLogP1.09
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 90181993
[1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 118591825
[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 147850893
butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium
CID 122468507
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
[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 46226462
1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 66739562
5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154068
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
tert-butyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 44627694
[1-[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 90181828
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123746901) is 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(CC)(CC1CC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is BLSYSRLHGAGVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2O8P/c1-5-18(4,26)30(27,28)29-19(6-2,7-3)11-12-10-13(16(24)15(12)23)21-9-8-14(22)20-17(21)25/h8-9,12-13,15-16,23-24,26H,5-7,10-11H2,1-4H3,(H,27,28)(H,20,22,25).
What are the key properties of 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?
3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 448.45 g/mol, XLogP of 1.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123746901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).