5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

C9H13N3O4S — CID 170828642

IUPAC5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C(O)C(O)CN)c(C(=O)O)n1
InChIInChI=1S/C9H13N3O4S/c1-17-9-11-3-4(6(12-9)8(15)16)7(14)5(13)2-10/h3,5,7,13-14H,2,10H2,1H3,(H,15,16)
InChIKeyXPLSZTWOHGOVOL-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.75
Rot. Bonds5

About 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 170828642) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID170828642
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C(O)C(O)CN)c(C(=O)O)n1
InChIInChI=1S/C9H13N3O4S/c1-17-9-11-3-4(6(12-9)8(15)16)7(14)5(13)2-10/h3,5,7,13-14H,2,10H2,1H3,(H,15,16)
InChIKeyXPLSZTWOHGOVOL-UHFFFAOYSA-N
XLogP-0.75
TPSA129.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 171876505
3-(3-amino-1,2-dihydroxypropyl)-6-chloropyridine-2-carboxylic acid
CID 170828444
5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 169474155
5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170484133
5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylic acid
CID 170828477
5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170471854
3-amino-1-(2-chloro-4-methylpyrimidin-5-yl)propane-1,2-diol
CID 170827687
5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 91290565
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid
CID 23446130
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 170828642) is 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(C(O)C(O)CN)c(C(=O)O)n1.
What is the InChIKey of 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is XPLSZTWOHGOVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-17-9-11-3-4(6(12-9)8(15)16)7(14)5(13)2-10/h3,5,7,13-14H,2,10H2,1H3,(H,15,16).
What are the key properties of 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 170828642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).