sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate

C18H16N6NaO6P — CID 59243409

About sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate

sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate (PubChem CID 59243409) has the molecular formula C18H16N6NaO6P and a molecular weight of 466.33 g/mol. Its IUPAC name is sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate
• PubChem CID: 59243409
• Molecular Formula: C18H16N6NaO6P
• Molecular Weight: 466.33 g/mol
• Exact Mass: 466.08
• IUPAC Name: sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate
• SMILES: Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)([O-])O)OC(=O)N43)cn2)n1.[Na+]
• InChI: InChI=1S/C18H17N6O6P.Na/c1-23-21-17(20-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;/h2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);/q;+1/p-1/t15-,16-;/m0./s1
• InChIKey: TYPLNIQYIOJXEC-MOGJOVFKSA-M
• XLogP: -2.33
• TPSA: 155.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.33
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate?

The IUPAC name of sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate (CID 59243409) is sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate.

What is the SMILES notation for sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate?

The canonical SMILES for sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate is Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)([O-])O)OC(=O)N43)cn2)n1.[Na+].

What is the InChIKey of sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate?

The InChIKey is TYPLNIQYIOJXEC-MOGJOVFKSA-M. The full InChI is InChI=1S/C18H17N6O6P.Na/c1-23-21-17(20-22-23)13-4-2-11(8-19-13)10-3-5-14-12(6-10)7-15-16(9-29-31(26,27)28)30-18(25)24(14)15;/h2-6,8,15-16H,7,9H2,1H3,(H2,26,27,28);/q;+1/p-1/t15-,16-;/m0./s1.

What are the key properties of sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate?

sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate has a molecular weight of 466.33 g/mol, XLogP of -2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate is sourced from PubChem (CID 59243409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).