5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

C12H15BrN2O6 — CID 88675020

IUPAC5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C(O)C(O)[C@@H](CO)[C@H]2O)cc1C=CBr
InChIInChI=1S/C12H15BrN2O6/c13-2-1-5-3-15(12(21)14-11(5)20)7-8(17)6(4-16)9(18)10(7)19/h1-3,6-10,16-19H,4H2,(H,14,20,21)/t6-,7+,8+,9?,10?/m0/s1
InChIKeyMCQITSKLCCEVAM-YMPCNCKUSA-N
MW363.16 g/mol
LogP-1.85
Rot. Bonds3

About 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione (PubChem CID 88675020) has the molecular formula C12H15BrN2O6 and a molecular weight of 363.16 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
PubChem CID88675020
Molecular FormulaC12H15BrN2O6
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C(O)C(O)[C@@H](CO)[C@H]2O)cc1C=CBr
InChIInChI=1S/C12H15BrN2O6/c13-2-1-5-3-15(12(21)14-11(5)20)7-8(17)6(4-16)9(18)10(7)19/h1-3,6-10,16-19H,4H2,(H,14,20,21)/t6-,7+,8+,9?,10?/m0/s1
InChIKeyMCQITSKLCCEVAM-YMPCNCKUSA-N
XLogP-1.85
TPSA135.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 70453049
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 6474954
5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 512314
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione (CID 88675020) is 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C(O)C(O)[C@@H](CO)[C@H]2O)cc1C=CBr.
What is the InChIKey of 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The InChIKey is MCQITSKLCCEVAM-YMPCNCKUSA-N. The full InChI is InChI=1S/C12H15BrN2O6/c13-2-1-5-3-15(12(21)14-11(5)20)7-8(17)6(4-16)9(18)10(7)19/h1-3,6-10,16-19H,4H2,(H,14,20,21)/t6-,7+,8+,9?,10?/m0/s1.
What are the key properties of 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione has a molecular weight of 363.16 g/mol, XLogP of -1.85, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 88675020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).