1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H12Br2N2O4 — CID 10068562

IUPAC1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](Br)[C@H]2Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H12Br2N2O4/c1-4-2-14(10(17)13-8(4)16)9-7(12)6(11)5(3-15)18-9/h2,5-7,9,15H,3H2,1H3,(H,13,16,17)/t5-,6-,7-,9-/m1/s1
InChIKeyMJRRIRXUTJQGLR-JXOAFFINSA-N
MW384.02 g/mol
LogP0.26
Rot. Bonds2

About 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10068562) has the molecular formula C10H12Br2N2O4 and a molecular weight of 384.02 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10068562
Molecular FormulaC10H12Br2N2O4
Molecular Weight384.02 g/mol
Exact Mass381.92
IUPAC Name1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](Br)[C@H]2Br)c(=O)[nH]c1=O
InChIInChI=1S/C10H12Br2N2O4/c1-4-2-14(10(17)13-8(4)16)9-7(12)6(11)5(3-15)18-9/h2,5-7,9,15H,3H2,1H3,(H,13,16,17)/t5-,6-,7-,9-/m1/s1
InChIKeyMJRRIRXUTJQGLR-JXOAFFINSA-N
XLogP0.26
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.02
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853695
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67463685

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10068562) is 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@@H](Br)[C@H]2Br)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MJRRIRXUTJQGLR-JXOAFFINSA-N. The full InChI is InChI=1S/C10H12Br2N2O4/c1-4-2-14(10(17)13-8(4)16)9-7(12)6(11)5(3-15)18-9/h2,5-7,9,15H,3H2,1H3,(H,13,16,17)/t5-,6-,7-,9-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 384.02 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10068562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).