1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt

C9H13N2NaO9P — CID 66780829

IUPAC—
SMILESO=C([C@H](O)[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.[Na]
InChIInChI=1S/C9H13N2O9P.Na/c12-3-5(20-4-21(17,18)19)7(14)8(15)11-2-1-6(13)10-9(11)16;/h1-2,5,7,12,14H,3-4H2,(H,10,13,16)(H2,17,18,19);/t5-,7+;/m0./s1
InChIKeyCFKKHANTIGQSFK-VOLNJMMDSA-N
MW347.17 g/mol
LogP-3.33
Rot. Bonds6

About 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt

1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt (PubChem CID 66780829) has the molecular formula C9H13N2NaO9P and a molecular weight of 347.17 g/mol.

Molecular Properties

Compound Name1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt
PubChem CID66780829
Molecular FormulaC9H13N2NaO9P
Molecular Weight347.17 g/mol
Exact Mass347.03
IUPAC Name—
SMILESO=C([C@H](O)[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.[Na]
InChIInChI=1S/C9H13N2O9P.Na/c12-3-5(20-4-21(17,18)19)7(14)8(15)11-2-1-6(13)10-9(11)16;/h1-2,5,7,12,14H,3-4H2,(H,10,13,16)(H2,17,18,19);/t5-,7+;/m0./s1
InChIKeyCFKKHANTIGQSFK-VOLNJMMDSA-N
XLogP-3.33
TPSA179.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 5-3.33
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

sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)
CID 11181245
[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 11254871
[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
CID 51051218
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
CID 56946660
[(3R,4S)-3-[(2,4-dioxopyrimidin-1-yl)methoxy]-4-hydroxypentyl]phosphonic acid
CID 10638490
2,4-dioxopyrimidine-1-carboxylic acid;zinc
CID 174838815
2,4-dioxopyrimidine-1-carboxamide
CID 54056435
2-(2,4-dioxopyrimidin-1-yl)-2-oxoacetic acid
CID 66599108
1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
CID 101180478
1-[1-[(2R)-1,3-dihydroxybutan-2-yl]sulfanylethenyl]pyrimidine-2,4-dione
CID 163836372
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid
CID 87279030

Frequently Asked Questions

What is the IUPAC name of 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt?
The IUPAC name of 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt (CID 66780829) is not available.
What is the SMILES notation for 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt?
The canonical SMILES for 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt is O=C([C@H](O)[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.[Na].
What is the InChIKey of 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt?
The InChIKey is CFKKHANTIGQSFK-VOLNJMMDSA-N. The full InChI is InChI=1S/C9H13N2O9P.Na/c12-3-5(20-4-21(17,18)19)7(14)8(15)11-2-1-6(13)10-9(11)16;/h1-2,5,7,12,14H,3-4H2,(H,10,13,16)(H2,17,18,19);/t5-,7+;/m0./s1.
What are the key properties of 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt?
1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt has a molecular weight of 347.17 g/mol, XLogP of -3.33, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(uracil-1-yl)-3-O-(phosphonomethyl)-L-threose sodium salt is sourced from PubChem (CID 66780829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).