(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid

C18H20FN6O7P — CID 175794028

IUPAC(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid
SMILESCCn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1.O=P(O)(O)O
InChIInChI=1S/C18H17FN6O3.H3O4P/c1-2-25-22-17(21-23-25)16-6-3-11(8-20-16)14-5-4-12(7-15(14)19)24-9-13(10-26)28-18(24)27;1-5(2,3)4/h3-8,13,26H,2,9-10H2,1H3;(H3,1,2,3,4)/t13-;/m0./s1
InChIKeyYPUHZSJEOJDHJY-ZOWNYOTGSA-N
MW482.37 g/mol
LogP0.95
Rot. Bonds5

About (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid

(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid (PubChem CID 175794028) has the molecular formula C18H20FN6O7P and a molecular weight of 482.37 g/mol. Its IUPAC name is (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid.

Molecular Properties

Compound Name(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid
PubChem CID175794028
Molecular FormulaC18H20FN6O7P
Molecular Weight482.37 g/mol
Exact Mass482.11
IUPAC Name(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid
SMILESCCn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1.O=P(O)(O)O
InChIInChI=1S/C18H17FN6O3.H3O4P/c1-2-25-22-17(21-23-25)16-6-3-11(8-20-16)14-5-4-12(7-15(14)19)24-9-13(10-26)28-18(24)27;1-5(2,3)4/h3-8,13,26H,2,9-10H2,1H3;(H3,1,2,3,4)/t13-;/m0./s1
InChIKeyYPUHZSJEOJDHJY-ZOWNYOTGSA-N
XLogP0.95
TPSA184.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl] hydrogen phosphate
CID 59477107
5-(fluoromethyl)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one
CID 72752411
[(5S)-3-[4-[6-(2-butyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanium chloride
CID 169429223
CID 131886043
CID 131886043
3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72791370
(5R)-3-[3-fluoro-4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 11440117
(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 67012308
[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-hydroxy-methylidene-λ5-phosphanyl] [(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl hydrogen phosphate
CID 130465186
3-[4-[6-[2-[3-(diethylamino)propyl]tetrazol-5-yl]-3-pyridinyl]-3-methylphenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;ethane
CID 168962492
disodium;[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphonatoformate
CID 54586062
[3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 2-aminoacetate
CID 72783304
[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl (2S)-2-aminopropanoate
CID 11467041

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid?
The IUPAC name of (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid (CID 175794028) is (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid.
What is the SMILES notation for (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid?
The canonical SMILES for (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid is CCn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1.O=P(O)(O)O.
What is the InChIKey of (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid?
The InChIKey is YPUHZSJEOJDHJY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H17FN6O3.H3O4P/c1-2-25-22-17(21-23-25)16-6-3-11(8-20-16)14-5-4-12(7-15(14)19)24-9-13(10-26)28-18(24)27;1-5(2,3)4/h3-8,13,26H,2,9-10H2,1H3;(H3,1,2,3,4)/t13-;/m0./s1.
What are the key properties of (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid?
(5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid has a molecular weight of 482.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-[6-(2-ethyltetrazol-5-yl)-3-pyridinyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;phosphoric acid is sourced from PubChem (CID 175794028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).