[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium

About [(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium

[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium (PubChem CID 70908382) has the molecular formula C18H18N6O6P+ and a molecular weight of 445.35 g/mol. Its IUPAC name is [(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium.

Molecular Properties

Compound Name	[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
PubChem CID	70908382
Molecular Formula	C18H18N6O6P+
Molecular Weight	445.35 g/mol
Exact Mass	445.10
IUPAC Name	[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
SMILES	Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO[P+](O)(O)O)OC(=O)N32)cn1
InChI	InChI=1S/C18H18N6O6P/c1-23-17(20-21-22-23)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/h2-6,8,15-16,26-28H,7,9H2,1H3/q+1/t15-,16-/m0/s1
InChIKey	LTCLZRPBEMYJBX-HOTGVXAUSA-N
XLogP	0.86
TPSA	155.95 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.35
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium (CID 70908382) is [(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium.

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

The canonical SMILES for [(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium is Cn1nnnc1-c1ccc(-c2ccc3c(c2)C[C@H]2[C@H](CO[P+](O)(O)O)OC(=O)N32)cn1.

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

The InChIKey is LTCLZRPBEMYJBX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N6O6P/c1-23-17(20-21-22-23)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/h2-6,8,15-16,26-28H,7,9H2,1H3/q+1/t15-,16-/m0/s1.

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

[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium has a molecular weight of 445.35 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium is sourced from PubChem (CID 70908382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).