[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

C16H27N2O8P — CID 147850893

IUPAC[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCC(C)(CC1C[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C16H27N2O8P/c1-15(2,26-27(24,25)16(3,4)23)8-9-7-10(13(21)12(9)20)18-6-5-11(19)17-14(18)22/h5-6,9-10,12-13,20-21,23H,7-8H2,1-4H3,(H,24,25)(H,17,19,22)/t9?,10-,12-,13+/m1/s1
InChIKeyHUULTXXOOBQPHC-FOCIZLCUSA-N
MW406.37 g/mol
LogP-0.08
Rot. Bonds6

About [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 147850893) has the molecular formula C16H27N2O8P and a molecular weight of 406.37 g/mol. Its IUPAC name is [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
PubChem CID147850893
Molecular FormulaC16H27N2O8P
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCC(C)(CC1C[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C16H27N2O8P/c1-15(2,26-27(24,25)16(3,4)23)8-9-7-10(13(21)12(9)20)18-6-5-11(19)17-14(18)22/h5-6,9-10,12-13,20-21,23H,7-8H2,1-4H3,(H,24,25)(H,17,19,22)/t9?,10-,12-,13+/m1/s1
InChIKeyHUULTXXOOBQPHC-FOCIZLCUSA-N
XLogP-0.08
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 5-0.08
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)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 118591825
[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
3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123746901
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
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
[[(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
tert-butyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 44627694
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
CID 170364546
[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
CID 101180478

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The IUPAC name of [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) is [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is CC(C)(CC1C[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O.
What is the InChIKey of [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The InChIKey is HUULTXXOOBQPHC-FOCIZLCUSA-N. The full InChI is InChI=1S/C16H27N2O8P/c1-15(2,26-27(24,25)16(3,4)23)8-9-7-10(13(21)12(9)20)18-6-5-11(19)17-14(18)22/h5-6,9-10,12-13,20-21,23H,7-8H2,1-4H3,(H,24,25)(H,17,19,22)/t9?,10-,12-,13+/m1/s1.
What are the key properties of [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 406.37 g/mol, XLogP of -0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 147850893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).