[(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

C19H18N5O6P — CID 59243295

IUPAC[(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESCn1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)nn1
InChIInChI=1S/C19H18N5O6P/c1-23-9-15(21-22-23)14-4-2-12(8-20-14)11-3-5-16-13(6-11)7-17-18(10-29-31(26,27)28)30-19(25)24(16)17/h2-6,8-9,17-18H,7,10H2,1H3,(H2,26,27,28)/t17-,18-/m0/s1
InChIKeySRZXNIPVLPNMCE-ROUUACIJSA-N
MW443.36 g/mol
LogP1.90
Rot. Bonds5

About [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

[(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 59243295) has the molecular formula C19H18N5O6P and a molecular weight of 443.36 g/mol. Its IUPAC name is [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID59243295
Molecular FormulaC19H18N5O6P
Molecular Weight443.36 g/mol
Exact Mass443.10
IUPAC Name[(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESCn1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)nn1
InChIInChI=1S/C19H18N5O6P/c1-23-9-15(21-22-23)14-4-2-12(8-20-14)11-3-5-16-13(6-11)7-17-18(10-29-31(26,27)28)30-19(25)24(16)17/h2-6,8-9,17-18H,7,10H2,1H3,(H2,26,27,28)/t17-,18-/m0/s1
InChIKeySRZXNIPVLPNMCE-ROUUACIJSA-N
XLogP1.90
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 59243295) is [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is Cn1cc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)nn1.
What is the InChIKey of [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is SRZXNIPVLPNMCE-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18N5O6P/c1-23-9-15(21-22-23)14-4-2-12(8-20-14)11-3-5-16-13(6-11)7-17-18(10-29-31(26,27)28)30-19(25)24(16)17/h2-6,8-9,17-18H,7,10H2,1H3,(H2,26,27,28)/t17-,18-/m0/s1.
What are the key properties of [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 443.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-6-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59243295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).