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

C9H11N3O4S — CID 165408872

IUPAC4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2SC(CO)=C(O)C2O)c(=O)n1
InChIInChI=1S/C9H11N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,7-8,13-15H,3H2,(H2,10,11,16)/t7?,8-/m1/s1
InChIKeyJNGUXRQGVFEHGS-BRFYHDHCSA-N
MW257.27 g/mol
LogP-0.81
Rot. Bonds2

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

4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one (PubChem CID 165408872) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one
PubChem CID165408872
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2SC(CO)=C(O)C2O)c(=O)n1
InChIInChI=1S/C9H11N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,7-8,13-15H,3H2,(H2,10,11,16)/t7?,8-/m1/s1
InChIKeyJNGUXRQGVFEHGS-BRFYHDHCSA-N
XLogP-0.81
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
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)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrothiophen-5-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408910
4-amino-1-[(4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
CID 59753766
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
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)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one (CID 165408872) is 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2SC(CO)=C(O)C2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one?
The InChIKey is JNGUXRQGVFEHGS-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H11N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,7-8,13-15H,3H2,(H2,10,11,16)/t7?,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one?
4-amino-1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one has a molecular weight of 257.27 g/mol, XLogP of -0.81, 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)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]pyrimidin-2-one is sourced from PubChem (CID 165408872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).