[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate

C24H39BrN2O7 — CID 10256913

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
SMILESCCCCCCCCCCCCC(Br)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H39BrN2O7/c1-3-4-5-6-7-8-9-10-11-12-13-17(25)23(31)33-15-18-19(28)20(29)22(34-18)27-14-16(2)21(30)26-24(27)32/h14,17-20,22,28-29H,3-13,15H2,1-2H3,(H,26,30,32)/t17?,18-,19-,20-,22-/m1/s1
InChIKeyOBCGGUAZUZEESD-TVQINNCSSA-N
MW547.49 g/mol
LogP3.08
Rot. Bonds15

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate (PubChem CID 10256913) has the molecular formula C24H39BrN2O7 and a molecular weight of 547.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
PubChem CID10256913
Molecular FormulaC24H39BrN2O7
Molecular Weight547.49 g/mol
Exact Mass546.19
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
SMILESCCCCCCCCCCCCC(Br)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H39BrN2O7/c1-3-4-5-6-7-8-9-10-11-12-13-17(25)23(31)33-15-18-19(28)20(29)22(34-18)27-14-16(2)21(30)26-24(27)32/h14,17-20,22,28-29H,3-13,15H2,1-2H3,(H,26,30,32)/t17?,18-,19-,20-,22-/m1/s1
InChIKeyOBCGGUAZUZEESD-TVQINNCSSA-N
XLogP3.08
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
CID 70031758
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
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 89495285
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
CID 57121547
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate (CID 10256913) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate is CCCCCCCCCCCCC(Br)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate?
The InChIKey is OBCGGUAZUZEESD-TVQINNCSSA-N. The full InChI is InChI=1S/C24H39BrN2O7/c1-3-4-5-6-7-8-9-10-11-12-13-17(25)23(31)33-15-18-19(28)20(29)22(34-18)27-14-16(2)21(30)26-24(27)32/h14,17-20,22,28-29H,3-13,15H2,1-2H3,(H,26,30,32)/t17?,18-,19-,20-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate has a molecular weight of 547.49 g/mol, XLogP of 3.08, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate is sourced from PubChem (CID 10256913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).