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

C9H12ClN3O4S — CID 10541777

IUPAC4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl
InChIInChI=1S/C9H12ClN3O4S/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8-/m1/s1
InChIKeyPPQRKZFUNHFRDQ-MNCSTQPFSA-N
MW293.73 g/mol
LogP-1.19
Rot. Bonds2

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

4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 10541777) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID10541777
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC Name4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl
InChIInChI=1S/C9H12ClN3O4S/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8-/m1/s1
InChIKeyPPQRKZFUNHFRDQ-MNCSTQPFSA-N
XLogP-1.19
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-5-chloropyrimidin-2-one
CID 11623267
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
CID 175677677
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 165408869
(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 57062723
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228
[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
CID 143780327
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(fluoroamino)pyrimidin-2-one
CID 89421474
4-amino-5-chloro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14632484
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 67784653

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 10541777) is 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl.
What is the InChIKey of 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is PPQRKZFUNHFRDQ-MNCSTQPFSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8-/m1/s1.
What are the key properties of 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 293.73 g/mol, XLogP of -1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 10541777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).