CID 131886043

C17H16FN6Na2O6P — CID 131886043

IUPAC—
SMILESCn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1.[Na].[Na]
InChIInChI=1S/C17H16FN6O6P.2Na/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28;;/h2-7,12H,8-9H2,1H3,(H2,26,27,28);;/t12-;;/m1../s1
InChIKeyNHSCTXMOQKCCIX-CURYUGHLSA-N
MW496.30 g/mol
LogP0.75
Rot. Bonds6

About CID 131886043

CID 131886043 (PubChem CID 131886043) has the molecular formula C17H16FN6Na2O6P and a molecular weight of 496.30 g/mol.

Molecular Properties

Compound NameCID 131886043
PubChem CID131886043
Molecular FormulaC17H16FN6Na2O6P
Molecular Weight496.30 g/mol
Exact Mass496.06
IUPAC Name—
SMILESCn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1.[Na].[Na]
InChIInChI=1S/C17H16FN6O6P.2Na/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28;;/h2-7,12H,8-9H2,1H3,(H2,26,27,28);;/t12-;;/m1../s1
InChIKeyNHSCTXMOQKCCIX-CURYUGHLSA-N
XLogP0.75
TPSA152.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
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
[[(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
5-(fluoromethyl)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-1,3-oxazolidin-2-one
CID 72752411
[3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 67238790
[3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 2-aminoacetate
CID 72783304
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
[(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
(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 67012308
[(2S)-1-[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-methyl-1-oxobutan-2-yl]azanium
CID 59515984
[(2R)-1-[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-hydroxypropan-2-yl] [(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl hydrogen phosphate;[3-[[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-hydroxypropyl] [(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl hydrogen phosphate
CID 163197648
[(5R)-3-[3-fluoro-4-[6-(2-methyl-1,3-dihydrotetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 118973662
[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 3-(diethylamino)propanoate
CID 162510114

Frequently Asked Questions

What is the IUPAC name of CID 131886043?
The IUPAC name of CID 131886043 (CID 131886043) is not available.
What is the SMILES notation for CID 131886043?
The canonical SMILES for CID 131886043 is Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1.[Na].[Na].
What is the InChIKey of CID 131886043?
The InChIKey is NHSCTXMOQKCCIX-CURYUGHLSA-N. The full InChI is InChI=1S/C17H16FN6O6P.2Na/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28;;/h2-7,12H,8-9H2,1H3,(H2,26,27,28);;/t12-;;/m1../s1.
What are the key properties of CID 131886043?
CID 131886043 has a molecular weight of 496.30 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131886043 is sourced from PubChem (CID 131886043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).