5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one

C12H17BrN2O7 — CID 10992555

IUPAC5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
SMILESCCOc1nc(=O)c(Br)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17BrN2O7/c1-2-21-12-14-10(20)5(13)3-15(12)11-9(19)8(18)7(17)6(4-16)22-11/h3,6-9,11,16-19H,2,4H2,1H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyOGCWNXDUTMGAJK-ZBGLXGBJSA-N
MW381.18 g/mol
LogP-1.62
Rot. Bonds4

About 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one

5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one (PubChem CID 10992555) has the molecular formula C12H17BrN2O7 and a molecular weight of 381.18 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
PubChem CID10992555
Molecular FormulaC12H17BrN2O7
Molecular Weight381.18 g/mol
Exact Mass380.02
IUPAC Name5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
SMILESCCOc1nc(=O)c(Br)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17BrN2O7/c1-2-21-12-14-10(20)5(13)3-15(12)11-9(19)8(18)7(17)6(4-16)22-11/h3,6-9,11,16-19H,2,4H2,1H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyOGCWNXDUTMGAJK-ZBGLXGBJSA-N
XLogP-1.62
TPSA134.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethoxy-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-4-one
CID 123221779
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one
CID 10685765
5-bromo-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136766506
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-ethenylpyrimidine-2,4-dione
CID 56607095
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
(2R,4R,5R,6S)-11-(ethoxymethyl)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 58025057
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 74395754
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one (CID 10992555) is 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one is CCOc1nc(=O)c(Br)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
The InChIKey is OGCWNXDUTMGAJK-ZBGLXGBJSA-N. The full InChI is InChI=1S/C12H17BrN2O7/c1-2-21-12-14-10(20)5(13)3-15(12)11-9(19)8(18)7(17)6(4-16)22-11/h3,6-9,11,16-19H,2,4H2,1H3/t6-,7-,8+,9-,11-/m1/s1.
What are the key properties of 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one?
5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one has a molecular weight of 381.18 g/mol, XLogP of -1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 10992555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).