[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite

C9H12BrN3O7 — CID 150136971

IUPAC[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
SMILESNc1ccn([C@]2(OOBr)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H12BrN3O7/c10-20-19-9(7(16)6(15)4(3-14)18-9)13-2-1-5(11)12-8(13)17/h1-2,4,6-7,14-16H,3H2,(H2,11,12,17)/t4-,6-,7-,9+/m1/s1
InChIKeyFCLMAJHPHDPXKM-HCWSKCQFSA-N
MW354.11 g/mol
LogP-2.19
Rot. Bonds4

About [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite

[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite (PubChem CID 150136971) has the molecular formula C9H12BrN3O7 and a molecular weight of 354.11 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
PubChem CID150136971
Molecular FormulaC9H12BrN3O7
Molecular Weight354.11 g/mol
Exact Mass352.99
IUPAC Name[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
SMILESNc1ccn([C@]2(OOBr)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H12BrN3O7/c10-20-19-9(7(16)6(15)4(3-14)18-9)13-2-1-5(11)12-8(13)17/h1-2,4,6-7,14-16H,3H2,(H2,11,12,17)/t4-,6-,7-,9+/m1/s1
InChIKeyFCLMAJHPHDPXKM-HCWSKCQFSA-N
XLogP-2.19
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
CID 140569807
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(2-methylpropanoyl)oxolan-2-yl]pyrimidin-2-one
CID 154221371
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
CID 69489086
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
CID 174545877
4-amino-1-[(3R,6S)-1-fluoro-4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 170584735

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
The IUPAC name of [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite (CID 150136971) is [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite.
What is the SMILES notation for [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
The canonical SMILES for [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite is Nc1ccn([C@]2(OOBr)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
The InChIKey is FCLMAJHPHDPXKM-HCWSKCQFSA-N. The full InChI is InChI=1S/C9H12BrN3O7/c10-20-19-9(7(16)6(15)4(3-14)18-9)13-2-1-5(11)12-8(13)17/h1-2,4,6-7,14-16H,3H2,(H2,11,12,17)/t4-,6-,7-,9+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite has a molecular weight of 354.11 g/mol, XLogP of -2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite is sourced from PubChem (CID 150136971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).