[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid

C16H29N2O9P — CID 118611878

IUPAC[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid
SMILESCCC(O)P(=O)(O)OC(C)(CC)CCOC([C@H](O)CO)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H29N2O9P/c1-4-13(22)28(24,25)27-16(3,5-2)7-9-26-14(11(20)10-19)18-8-6-12(21)17-15(18)23/h6,8,11,13-14,19-20,22H,4-5,7,9-10H2,1-3H3,(H,24,25)(H,17,21,23)/t11-,13?,14?,16?/m1/s1
InChIKeyWVULOHZBJZDFHB-NYKNNPSKSA-N
MW424.39 g/mol
LogP-0.11
Rot. Bonds12

About [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid

[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid (PubChem CID 118611878) has the molecular formula C16H29N2O9P and a molecular weight of 424.39 g/mol. Its IUPAC name is [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid
PubChem CID118611878
Molecular FormulaC16H29N2O9P
Molecular Weight424.39 g/mol
Exact Mass424.16
IUPAC Name[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid
SMILESCCC(O)P(=O)(O)OC(C)(CC)CCOC([C@H](O)CO)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H29N2O9P/c1-4-13(22)28(24,25)27-16(3,5-2)7-9-26-14(11(20)10-19)18-8-6-12(21)17-15(18)23/h6,8,11,13-14,19-20,22H,4-5,7,9-10H2,1-3H3,(H,24,25)(H,17,21,23)/t11-,13?,14?,16?/m1/s1
InChIKeyWVULOHZBJZDFHB-NYKNNPSKSA-N
XLogP-0.11
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 123330941
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 11254871
1-[(2R,3R)-3-fluoro-4,6-dihydroxy-5-methoxy-3-methylhexan-2-yl]pyrimidine-2,4-dione
CID 126692786
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
CID 118612367
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid?
The IUPAC name of [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid (CID 118611878) is [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid.
What is the SMILES notation for [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid?
The canonical SMILES for [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid is CCC(O)P(=O)(O)OC(C)(CC)CCOC([C@H](O)CO)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid?
The InChIKey is WVULOHZBJZDFHB-NYKNNPSKSA-N. The full InChI is InChI=1S/C16H29N2O9P/c1-4-13(22)28(24,25)27-16(3,5-2)7-9-26-14(11(20)10-19)18-8-6-12(21)17-15(18)23/h6,8,11,13-14,19-20,22H,4-5,7,9-10H2,1-3H3,(H,24,25)(H,17,21,23)/t11-,13?,14?,16?/m1/s1.
What are the key properties of [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid?
[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid has a molecular weight of 424.39 g/mol, XLogP of -0.11, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid is sourced from PubChem (CID 118611878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).