4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one

C11H13BrClN3O4 — CID 91330161

IUPAC4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CCl
InChIInChI=1S/C11H13BrClN3O4/c12-8-7(18)4-20-11(8,5-17)16-3-6(1-2-13)9(14)15-10(16)19/h1-3,7-8,17-18H,4-5H2,(H2,14,15,19)/t7-,8+,11-/m0/s1
InChIKeyKVXABIMDDUDYHF-RNSXUZJQSA-N
MW366.60 g/mol
LogP-0.17
Rot. Bonds3

About 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one

4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one (PubChem CID 91330161) has the molecular formula C11H13BrClN3O4 and a molecular weight of 366.60 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
PubChem CID91330161
Molecular FormulaC11H13BrClN3O4
Molecular Weight366.60 g/mol
Exact Mass364.98
IUPAC Name4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CCl
InChIInChI=1S/C11H13BrClN3O4/c12-8-7(18)4-20-11(8,5-17)16-3-6(1-2-13)9(14)15-10(16)19/h1-3,7-8,17-18H,4-5H2,(H2,14,15,19)/t7-,8+,11-/m0/s1
InChIKeyKVXABIMDDUDYHF-RNSXUZJQSA-N
XLogP-0.17
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 90766663
4-amino-1-[(2S,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 123436693
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 72638280
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
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-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
CID 170390515
4-amino-5-[(E)-2-cyclopropylethenyl]-1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 157479702
4-amino-5-[(E)-3-aminoprop-1-enyl]-1-(4-hydroxy-5-methyloxolan-2-yl)pyrimidin-2-one
CID 143552213

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one (CID 91330161) is 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one is Nc1nc(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CCl.
What is the InChIKey of 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The InChIKey is KVXABIMDDUDYHF-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H13BrClN3O4/c12-8-7(18)4-20-11(8,5-17)16-3-6(1-2-13)9(14)15-10(16)19/h1-3,7-8,17-18H,4-5H2,(H2,14,15,19)/t7-,8+,11-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one has a molecular weight of 366.60 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one is sourced from PubChem (CID 91330161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).