2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid

C12H18BrN2O9P — CID 21149038

IUPAC2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
SMILESNC1NC(=O)C(C2OC(COP(=O)(O)CC(=O)O)C(O)C2O)C=C1Br
InChIInChI=1S/C12H18BrN2O9P/c13-5-1-4(12(20)15-11(5)14)10-9(19)8(18)6(24-10)2-23-25(21,22)3-7(16)17/h1,4,6,8-11,18-19H,2-3,14H2,(H,15,20)(H,16,17)(H,21,22)
InChIKeyNWJCOJSBNJRWJQ-UHFFFAOYSA-N
MW445.16 g/mol
LogP-1.93
Rot. Bonds6

About 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid

2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid (PubChem CID 21149038) has the molecular formula C12H18BrN2O9P and a molecular weight of 445.16 g/mol. Its IUPAC name is 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
PubChem CID21149038
Molecular FormulaC12H18BrN2O9P
Molecular Weight445.16 g/mol
Exact Mass443.99
IUPAC Name2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
SMILESNC1NC(=O)C(C2OC(COP(=O)(O)CC(=O)O)C(O)C2O)C=C1Br
InChIInChI=1S/C12H18BrN2O9P/c13-5-1-4(12(20)15-11(5)14)10-9(19)8(18)6(24-10)2-23-25(21,22)3-7(16)17/h1,4,6,8-11,18-19H,2-3,14H2,(H,15,20)(H,16,17)(H,21,22)
InChIKeyNWJCOJSBNJRWJQ-UHFFFAOYSA-N
XLogP-1.93
TPSA188.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.16
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
CID 3008470
[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 168800537
trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170920540
2-[[[(2R,4S,5S)-3,4-dihydroxy-5-[6-hydroxy-2-oxo-5-(2-phenylethynyl)-1H-pyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid
CID 90987353
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254
2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 147471562
[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonamidic acid
CID 167491505
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
CID 71317090
bis(2-aminoacetic acid);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 175606725
[5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171109470
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?
The IUPAC name of 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid (CID 21149038) is 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?
The canonical SMILES for 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid is NC1NC(=O)C(C2OC(COP(=O)(O)CC(=O)O)C(O)C2O)C=C1Br.
What is the InChIKey of 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?
The InChIKey is NWJCOJSBNJRWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN2O9P/c13-5-1-4(12(20)15-11(5)14)10-9(19)8(18)6(24-10)2-23-25(21,22)3-7(16)17/h1,4,6,8-11,18-19H,2-3,14H2,(H,15,20)(H,16,17)(H,21,22).
What are the key properties of 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid?
2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid has a molecular weight of 445.16 g/mol, XLogP of -1.93, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 21149038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).