5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione

C10H13BrN2O5S — CID 11035581

IUPAC5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(Br)c(=O)[nH]c(=O)n1[C@H]1S[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13BrN2O5S/c1-3-5(11)8(17)12-10(18)13(3)9-7(16)6(15)4(2-14)19-9/h4,6-7,9,14-16H,2H2,1H3,(H,12,17,18)/t4-,6+,7+,9-/m0/s1
InChIKeyJLWLSMKCOVAVHZ-WFEJWRNESA-N
MW353.19 g/mol
LogP-1.06
Rot. Bonds2

About 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione

5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 11035581) has the molecular formula C10H13BrN2O5S and a molecular weight of 353.19 g/mol. Its IUPAC name is 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione
PubChem CID11035581
Molecular FormulaC10H13BrN2O5S
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(Br)c(=O)[nH]c(=O)n1[C@H]1S[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13BrN2O5S/c1-3-5(11)8(17)12-10(18)13(3)9-7(16)6(15)4(2-14)19-9/h4,6-7,9,14-16H,2H2,1H3,(H,12,17,18)/t4-,6+,7+,9-/m0/s1
InChIKeyJLWLSMKCOVAVHZ-WFEJWRNESA-N
XLogP-1.06
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123466521
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 54287218
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11608809
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
CID 11077595
5-bromo-1-butyl-6-methylpyrimidine-2,4-dione
CID 13014883
5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101108223
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 166559481
5-ethyl-1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 67480837
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078038
1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
CID 121325153
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione (CID 11035581) is 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione is Cc1c(Br)c(=O)[nH]c(=O)n1[C@H]1S[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is JLWLSMKCOVAVHZ-WFEJWRNESA-N. The full InChI is InChI=1S/C10H13BrN2O5S/c1-3-5(11)8(17)12-10(18)13(3)9-7(16)6(15)4(2-14)19-9/h4,6-7,9,14-16H,2H2,1H3,(H,12,17,18)/t4-,6+,7+,9-/m0/s1.
What are the key properties of 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione?
5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 353.19 g/mol, XLogP of -1.06, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11035581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).