disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate

C20H18N3Na2O9P — CID 71602243

IUPACdisodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
SMILESCN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](COP(=O)([O-])[O-])OC(=O)N43)cn2)OC1=O.[Na+].[Na+]
InChIInChI=1S/C20H20N3O9P.2Na/c1-22-8-17(31-19(22)24)13-4-2-12(7-21-13)11-3-5-14-16(6-11)29-9-15-18(10-30-33(26,27)28)32-20(25)23(14)15;;/h2-7,15,17-18H,8-10H2,1H3,(H2,26,27,28);;/q;2*+1/p-2/t15-,17-,18-;;/m0../s1
InChIKeyNFCKGDPTYYROKY-GWRZQJEISA-L
MW521.33 g/mol
LogP-5.19
Rot. Bonds5

About disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate

disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate (PubChem CID 71602243) has the molecular formula C20H18N3Na2O9P and a molecular weight of 521.33 g/mol. Its IUPAC name is disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
PubChem CID71602243
Molecular FormulaC20H18N3Na2O9P
Molecular Weight521.33 g/mol
Exact Mass521.06
IUPAC Namedisodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
SMILESCN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](COP(=O)([O-])[O-])OC(=O)N43)cn2)OC1=O.[Na+].[Na+]
InChIInChI=1S/C20H20N3O9P.2Na/c1-22-8-17(31-19(22)24)13-4-2-12(7-21-13)11-3-5-14-16(6-11)29-9-15-18(10-30-33(26,27)28)32-20(25)23(14)15;;/h2-7,15,17-18H,8-10H2,1H3,(H2,26,27,28);;/q;2*+1/p-2/t15-,17-,18-;;/m0../s1
InChIKeyNFCKGDPTYYROKY-GWRZQJEISA-L
XLogP-5.19
TPSA153.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.33
LogP ≤ 5-5.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate?
The IUPAC name of disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate (CID 71602243) is disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate.
What is the SMILES notation for disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate?
The canonical SMILES for disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate is CN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](COP(=O)([O-])[O-])OC(=O)N43)cn2)OC1=O.[Na+].[Na+].
What is the InChIKey of disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate?
The InChIKey is NFCKGDPTYYROKY-GWRZQJEISA-L. The full InChI is InChI=1S/C20H20N3O9P.2Na/c1-22-8-17(31-19(22)24)13-4-2-12(7-21-13)11-3-5-14-16(6-11)29-9-15-18(10-30-33(26,27)28)32-20(25)23(14)15;;/h2-7,15,17-18H,8-10H2,1H3,(H2,26,27,28);;/q;2*+1/p-2/t15-,17-,18-;;/m0../s1.
What are the key properties of disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate?
disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate has a molecular weight of 521.33 g/mol, XLogP of -5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate is sourced from PubChem (CID 71602243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).