1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C14H17BrN2O7 — CID 91327137

IUPAC1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1Br
InChIInChI=1S/C14H17BrN2O7/c1-5-4-17(13(22)16-11(5)21)12-9(15)14(23,7(3)19)10(24-12)8(20)6(2)18/h4,6,9-10,12,18,23H,1-3H3,(H,16,21,22)/t6?,9-,10+,12+,14-/m0/s1
InChIKeyTTXYAUPKLMJRCD-USAYPXNZSA-N
MW405.20 g/mol
LogP-1.22
Rot. Bonds4

About 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 91327137) has the molecular formula C14H17BrN2O7 and a molecular weight of 405.20 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID91327137
Molecular FormulaC14H17BrN2O7
Molecular Weight405.20 g/mol
Exact Mass404.02
IUPAC Name1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1Br
InChIInChI=1S/C14H17BrN2O7/c1-5-4-17(13(22)16-11(5)21)12-9(15)14(23,7(3)19)10(24-12)8(20)6(2)18/h4,6,9-10,12,18,23H,1-3H3,(H,16,21,22)/t6?,9-,10+,12+,14-/m0/s1
InChIKeyTTXYAUPKLMJRCD-USAYPXNZSA-N
XLogP-1.22
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562
[1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate
CID 69134278
1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 141420170
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10784307
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
2-[(2S,5R)-4-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54094073
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 91327137) is 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1Br.
What is the InChIKey of 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is TTXYAUPKLMJRCD-USAYPXNZSA-N. The full InChI is InChI=1S/C14H17BrN2O7/c1-5-4-17(13(22)16-11(5)21)12-9(15)14(23,7(3)19)10(24-12)8(20)6(2)18/h4,6,9-10,12,18,23H,1-3H3,(H,16,21,22)/t6?,9-,10+,12+,14-/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 405.20 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 91327137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).