1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione

C11H14BrN3O4 — CID 87478469

IUPAC1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
SMILESC=C(Br)c1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14BrN3O4/c1-5(12)6-4-15(11(18)14-10(6)17)9-2-7(16)8(3-13)19-9/h4,7-9,16H,1-3,13H2,(H,14,17,18)/t7-,8+,9+/m0/s1
InChIKeyHDQKXRQVIFXVSU-DJLDLDEBSA-N
MW332.15 g/mol
LogP-0.49
Rot. Bonds3

About 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione (PubChem CID 87478469) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
PubChem CID87478469
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
SMILESC=C(Br)c1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14BrN3O4/c1-5(12)6-4-15(11(18)14-10(6)17)9-2-7(16)8(3-13)19-9/h4,7-9,16H,1-3,13H2,(H,14,17,18)/t7-,8+,9+/m0/s1
InChIKeyHDQKXRQVIFXVSU-DJLDLDEBSA-N
XLogP-0.49
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
5-(1-bromoethenyl)-1-[(2R,5S)-5-(bromomethyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 87475387
1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
CID 118413056
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylprop-2-enoyl)pyrimidine-2,4-dione
CID 67939748
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-diazonium
CID 4555041
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylethenyl)pyrimidine-2,4-dione
CID 11782475
1-[(2R,4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 121217563
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
5-[(E)-1-chloroprop-1-en-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6479140
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione (CID 87478469) is 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione is C=C(Br)c1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
The InChIKey is HDQKXRQVIFXVSU-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-5(12)6-4-15(11(18)14-10(6)17)9-2-7(16)8(3-13)19-9/h4,7-9,16H,1-3,13H2,(H,14,17,18)/t7-,8+,9+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione has a molecular weight of 332.15 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 87478469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).