3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid

C12H14BrN3O6 — CID 90755571

IUPAC3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESNc1nc(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CC(=O)O
InChIInChI=1S/C12H14BrN3O6/c13-9-7(18)4-22-12(9,5-17)16-3-6(1-2-8(19)20)10(14)15-11(16)21/h1-3,7,9,17-18H,4-5H2,(H,19,20)(H2,14,15,21)/t7-,9+,12-/m0/s1
InChIKeyMQHRKJJHEUMFRO-VMAXQDLPSA-N
MW376.16 g/mol
LogP-1.28
Rot. Bonds4

About 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid

3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (PubChem CID 90755571) has the molecular formula C12H14BrN3O6 and a molecular weight of 376.16 g/mol. Its IUPAC name is 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
PubChem CID90755571
Molecular FormulaC12H14BrN3O6
Molecular Weight376.16 g/mol
Exact Mass375.01
IUPAC Name3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
SMILESNc1nc(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CC(=O)O
InChIInChI=1S/C12H14BrN3O6/c13-9-7(18)4-22-12(9,5-17)16-3-6(1-2-8(19)20)10(14)15-11(16)21/h1-3,7,9,17-18H,4-5H2,(H,19,20)(H2,14,15,21)/t7-,9+,12-/m0/s1
InChIKeyMQHRKJJHEUMFRO-VMAXQDLPSA-N
XLogP-1.28
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 91330161
1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 90766663
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 72638362
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 87408355
2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142660893
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate
CID 174482470
4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
CID 170390515

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid (CID 90755571) is 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is Nc1nc(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CC(=O)O.
What is the InChIKey of 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is MQHRKJJHEUMFRO-VMAXQDLPSA-N. The full InChI is InChI=1S/C12H14BrN3O6/c13-9-7(18)4-22-12(9,5-17)16-3-6(1-2-8(19)20)10(14)15-11(16)21/h1-3,7,9,17-18H,4-5H2,(H,19,20)(H2,14,15,21)/t7-,9+,12-/m0/s1.
What are the key properties of 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid?
3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 376.16 g/mol, XLogP of -1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 90755571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).