[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate

C20H23BrFN4O9P — CID 158555748

IUPAC[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c2c1CCP(=O)(OC[C@H]1O[C@@H](n3ccc(NO)nc3=O)C(F)(Br)[C@H]1O)O2
InChIInChI=1S/C20H23BrFN4O9P/c1-10-16-13(12(7-23-10)8-32-11(2)27)4-6-36(31,35-16)33-9-14-17(28)20(21,22)18(34-14)26-5-3-15(25-30)24-19(26)29/h3,5,7,14,17-18,28,30H,4,6,8-9H2,1-2H3,(H,24,25,29)/t14-,17+,18-,20?,36?/m1/s1
InChIKeyLYQMQLAQVQNLMA-DKSAQZQZSA-N
MW593.30 g/mol
LogP1.97
Rot. Bonds7

About [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate

[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate (PubChem CID 158555748) has the molecular formula C20H23BrFN4O9P and a molecular weight of 593.30 g/mol. Its IUPAC name is [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate
PubChem CID158555748
Molecular FormulaC20H23BrFN4O9P
Molecular Weight593.30 g/mol
Exact Mass592.04
IUPAC Name[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c2c1CCP(=O)(OC[C@H]1O[C@@H](n3ccc(NO)nc3=O)C(F)(Br)[C@H]1O)O2
InChIInChI=1S/C20H23BrFN4O9P/c1-10-16-13(12(7-23-10)8-32-11(2)27)4-6-36(31,35-16)33-9-14-17(28)20(21,22)18(34-14)26-5-3-15(25-30)24-19(26)29/h3,5,7,14,17-18,28,30H,4,6,8-9H2,1-2H3,(H,24,25,29)/t14-,17+,18-,20?,36?/m1/s1
InChIKeyLYQMQLAQVQNLMA-DKSAQZQZSA-N
XLogP1.97
TPSA171.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.30
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate with MolForge

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Related Compounds

[2-[[(2R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
CID 145183421
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
4-amino-1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;hydroxylamine;methane;hydrochloride
CID 159956705
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methylpyridine-3-carboxamide
CID 151650088
2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90343659
[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate
CID 71479333
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146173739
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
CID 59887310
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate?
The IUPAC name of [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate (CID 158555748) is [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate.
What is the SMILES notation for [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate?
The canonical SMILES for [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate is CC(=O)OCc1cnc(C)c2c1CCP(=O)(OC[C@H]1O[C@@H](n3ccc(NO)nc3=O)C(F)(Br)[C@H]1O)O2.
What is the InChIKey of [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate?
The InChIKey is LYQMQLAQVQNLMA-DKSAQZQZSA-N. The full InChI is InChI=1S/C20H23BrFN4O9P/c1-10-16-13(12(7-23-10)8-32-11(2)27)4-6-36(31,35-16)33-9-14-17(28)20(21,22)18(34-14)26-5-3-15(25-30)24-19(26)29/h3,5,7,14,17-18,28,30H,4,6,8-9H2,1-2H3,(H,24,25,29)/t14-,17+,18-,20?,36?/m1/s1.
What are the key properties of [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate?
[2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate has a molecular weight of 593.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,5R)-4-bromo-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-8-methyl-2-oxo-3,4-dihydrooxaphosphinino[6,5-c]pyridin-5-yl]methyl acetate is sourced from PubChem (CID 158555748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).