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

C18H31N2O8P — CID 118591825

IUPAC[1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
SMILESCCC(O)(CC)P(=O)(O)OC(C)(C)C[C@H]1CC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H31N2O8P/c1-5-18(25,6-2)29(26,27)28-17(3,4)10-11-9-12(15(23)14(11)22)20-8-7-13(21)19-16(20)24/h7-8,11-12,14-15,22-23,25H,5-6,9-10H2,1-4H3,(H,26,27)(H,19,21,24)/t11-,12?,14-,15+/m1/s1
InChIKeyXCUXOBINAIFBDD-IKKMQULASA-N
MW434.43 g/mol
LogP0.70
Rot. Bonds8

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

[1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 118591825) has the molecular formula C18H31N2O8P and a molecular weight of 434.43 g/mol. Its IUPAC name is [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
PubChem CID118591825
Molecular FormulaC18H31N2O8P
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name[1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
SMILESCCC(O)(CC)P(=O)(O)OC(C)(C)C[C@H]1CC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H31N2O8P/c1-5-18(25,6-2)29(26,27)28-17(3,4)10-11-9-12(15(23)14(11)22)20-8-7-13(21)19-16(20)24/h7-8,11-12,14-15,22-23,25H,5-6,9-10H2,1-4H3,(H,26,27)(H,19,21,24)/t11-,12?,14-,15+/m1/s1
InChIKeyXCUXOBINAIFBDD-IKKMQULASA-N
XLogP0.70
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid with MolForge

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Related Compounds

[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
[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
[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
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-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 66739562
2-[(2S,3S,4R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 166783601
tert-butyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 44627694

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?
The IUPAC name of [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) is [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.
What is the SMILES notation for [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?
The canonical SMILES for [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(O)(CC)P(=O)(O)OC(C)(C)C[C@H]1CC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?
The InChIKey is XCUXOBINAIFBDD-IKKMQULASA-N. The full InChI is InChI=1S/C18H31N2O8P/c1-5-18(25,6-2)29(26,27)28-17(3,4)10-11-9-12(15(23)14(11)22)20-8-7-13(21)19-16(20)24/h7-8,11-12,14-15,22-23,25H,5-6,9-10H2,1-4H3,(H,26,27)(H,19,21,24)/t11-,12?,14-,15+/m1/s1.
What are the key properties of [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?
[1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 434.43 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 118591825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).