disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H17N6Na2O5P — CID 59243424

About disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 59243424) has the molecular formula C21H17N6Na2O5P and a molecular weight of 510.36 g/mol. Its IUPAC name is disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

• Compound Name: disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• PubChem CID: 59243424
• Molecular Formula: C21H17N6Na2O5P
• Molecular Weight: 510.36 g/mol
• Exact Mass: 510.08
• IUPAC Name: disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• SMILES: [C-]#[N+]Cc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=C)([O-])[O-])OC(=O)N43)cn2)nn1.[Na+].[Na+]
• InChI: InChI=1S/C21H17N6O5P.2Na/c1-22-10-16-11-26(25-24-16)20-6-4-14(9-23-20)13-3-5-17-15(7-13)8-18-19(12-31-33(2,29)30)32-21(28)27(17)18;;/h3-7,9,11,18-19H,2,8,10,12H2;;/q-2;2*+1/t18-,19-;;/m0../s1
• InChIKey: BPPLACWMWKHRQC-JYRWABTFSA-N
• XLogP: -5.06
• TPSA: 132.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.36
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The IUPAC name of disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 59243424) is disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

What is the SMILES notation for disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The canonical SMILES for disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is [C-]#[N+]Cc1cn(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=C)([O-])[O-])OC(=O)N43)cn2)nn1.[Na+].[Na+].

What is the InChIKey of disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The InChIKey is BPPLACWMWKHRQC-JYRWABTFSA-N. The full InChI is InChI=1S/C21H17N6O5P.2Na/c1-22-10-16-11-26(25-24-16)20-6-4-14(9-23-20)13-3-5-17-15(7-13)8-18-19(12-31-33(2,29)30)32-21(28)27(17)18;;/h3-7,9,11,18-19H,2,8,10,12H2;;/q-2;2*+1/t18-,19-;;/m0../s1.

What are the key properties of disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 510.36 g/mol, XLogP of -5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3R,3aS)-6-[6-[4-(isocyanomethyl)triazol-1-yl]-3-pyridinyl]-3-[[methylidene(dioxido)-λ5-phosphanyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 59243424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).