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

C20H18N3Na2O10P — CID 71601963

IUPACdisodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
SMILESO=C1OC(COP(=O)([O-])[O-])CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1.[Na+].[Na+]
InChIInChI=1S/C20H20N3O10P.2Na/c24-8-17-15-10-30-16-5-11(1-3-14(16)23(15)20(26)33-17)12-2-4-18(21-6-12)22-7-13(32-19(22)25)9-31-34(27,28)29;;/h1-6,13,15,17,24H,7-10H2,(H2,27,28,29);;/q;2*+1/p-2/t13?,15-,17-;;/m0../s1
InChIKeyMICDQZGABUDTIU-BEZMYFSLSA-L
MW537.33 g/mol
LogP-5.99
Rot. Bonds6

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

disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate (PubChem CID 71601963) has the molecular formula C20H18N3Na2O10P and a molecular weight of 537.33 g/mol. Its IUPAC name is disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
PubChem CID71601963
Molecular FormulaC20H18N3Na2O10P
Molecular Weight537.33 g/mol
Exact Mass537.05
IUPAC Namedisodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
SMILESO=C1OC(COP(=O)([O-])[O-])CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1.[Na+].[Na+]
InChIInChI=1S/C20H20N3O10P.2Na/c24-8-17-15-10-30-16-5-11(1-3-14(16)23(15)20(26)33-17)12-2-4-18(21-6-12)22-7-13(32-19(22)25)9-31-34(27,28)29;;/h1-6,13,15,17,24H,7-10H2,(H2,27,28,29);;/q;2*+1/p-2/t13?,15-,17-;;/m0../s1
InChIKeyMICDQZGABUDTIU-BEZMYFSLSA-L
XLogP-5.99
TPSA173.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.33
LogP ≤ 5-5.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?
The IUPAC name of disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate (CID 71601963) is disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate.
What is the SMILES notation for disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?
The canonical SMILES for disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate is O=C1OC(COP(=O)([O-])[O-])CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1.[Na+].[Na+].
What is the InChIKey of disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?
The InChIKey is MICDQZGABUDTIU-BEZMYFSLSA-L. The full InChI is InChI=1S/C20H20N3O10P.2Na/c24-8-17-15-10-30-16-5-11(1-3-14(16)23(15)20(26)33-17)12-2-4-18(21-6-12)22-7-13(32-19(22)25)9-31-34(27,28)29;;/h1-6,13,15,17,24H,7-10H2,(H2,27,28,29);;/q;2*+1/p-2/t13?,15-,17-;;/m0../s1.
What are the key properties of disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?
disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate has a molecular weight of 537.33 g/mol, XLogP of -5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate is sourced from PubChem (CID 71601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).