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

C17H12N3Na2O7P — CID 71602242

IUPACdisodium;[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
SMILESN#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COP(=O)([O-])[O-])OC(=O)N32)cn1.[Na+].[Na+]
InChIInChI=1S/C17H14N3O7P.2Na/c18-6-12-3-1-11(7-19-12)10-2-4-13-15(5-10)25-8-14-16(9-26-28(22,23)24)27-17(21)20(13)14;;/h1-5,7,14,16H,8-9H2,(H2,22,23,24);;/q;2*+1/p-2/t14-,16-;;/m0../s1
InChIKeyKPTWUGNVBDDOOZ-UQUANJBCSA-L
MW447.25 g/mol
LogP-5.44
Rot. Bonds4

About disodium;[(3R,3aS)-7-(6-cyano-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-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate (PubChem CID 71602242) has the molecular formula C17H12N3Na2O7P and a molecular weight of 447.25 g/mol. Its IUPAC name is disodium;[(3R,3aS)-7-(6-cyano-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-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
PubChem CID71602242
Molecular FormulaC17H12N3Na2O7P
Molecular Weight447.25 g/mol
Exact Mass447.02
IUPAC Namedisodium;[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
SMILESN#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COP(=O)([O-])[O-])OC(=O)N32)cn1.[Na+].[Na+]
InChIInChI=1S/C17H14N3O7P.2Na/c18-6-12-3-1-11(7-19-12)10-2-4-13-15(5-10)25-8-14-16(9-26-28(22,23)24)27-17(21)20(13)14;;/h1-5,7,14,16H,8-9H2,(H2,22,23,24);;/q;2*+1/p-2/t14-,16-;;/m0../s1
InChIKeyKPTWUGNVBDDOOZ-UQUANJBCSA-L
XLogP-5.44
TPSA147.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 5-5.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-cyano-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-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate (CID 71602242) is disodium;[(3R,3aS)-7-(6-cyano-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-cyano-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-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate is N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COP(=O)([O-])[O-])OC(=O)N32)cn1.[Na+].[Na+].
What is the InChIKey of disodium;[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate?
The InChIKey is KPTWUGNVBDDOOZ-UQUANJBCSA-L. The full InChI is InChI=1S/C17H14N3O7P.2Na/c18-6-12-3-1-11(7-19-12)10-2-4-13-15(5-10)25-8-14-16(9-26-28(22,23)24)27-17(21)20(13)14;;/h1-5,7,14,16H,8-9H2,(H2,22,23,24);;/q;2*+1/p-2/t14-,16-;;/m0../s1.
What are the key properties of disodium;[(3R,3aS)-7-(6-cyano-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-cyano-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 447.25 g/mol, XLogP of -5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(3R,3aS)-7-(6-cyano-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 71602242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).