4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one

C9H13N3O4S — CID 11108044

IUPAC4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2S[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7+,8+/m0/s1
InChIKeyGAKJJSAXUFZQTL-MLQRGLMKSA-N
MW259.29 g/mol
LogP-1.85
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 11108044) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID11108044
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2S[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7+,8+/m0/s1
InChIKeyGAKJJSAXUFZQTL-MLQRGLMKSA-N
XLogP-1.85
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 165408869
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(fluoroamino)pyrimidin-2-one
CID 89421474
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one;[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-4-methylthiolan-3-yl] benzoate
CID 158152645
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 10541777
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 11108044) is 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2S[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is GAKJJSAXUFZQTL-MLQRGLMKSA-N. The full InChI is InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7+,8+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 259.29 g/mol, XLogP of -1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 11108044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).