[5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate

C20H24N5O7P — CID 135903102

IUPAC[5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H24N5O7P/c1-12(2)14-9-15(16(26)10-17(14)32-33(28,29)30)19-22-23-20(27)25(19)13-3-4-18(21-11-13)24-5-7-31-8-6-24/h3-4,9-12,26H,5-8H2,1-2H3,(H,23,27)(H2,28,29,30)
InChIKeyKDGFMVVMKCWWMT-UHFFFAOYSA-N
MW477.41 g/mol
LogP1.76
Rot. Bonds6

About [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate

[5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate (PubChem CID 135903102) has the molecular formula C20H24N5O7P and a molecular weight of 477.41 g/mol. Its IUPAC name is [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
PubChem CID135903102
Molecular FormulaC20H24N5O7P
Molecular Weight477.41 g/mol
Exact Mass477.14
IUPAC Name[5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H24N5O7P/c1-12(2)14-9-15(16(26)10-17(14)32-33(28,29)30)19-22-23-20(27)25(19)13-3-4-18(21-11-13)24-5-7-31-8-6-24/h3-4,9-12,26H,5-8H2,1-2H3,(H,23,27)(H2,28,29,30)
InChIKeyKDGFMVVMKCWWMT-UHFFFAOYSA-N
XLogP1.76
TPSA163.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 51.76
H-Bond Donors ≤ 54
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 [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
The IUPAC name of [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate (CID 135903102) is [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1OP(=O)(O)O.
What is the InChIKey of [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
The InChIKey is KDGFMVVMKCWWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O7P/c1-12(2)14-9-15(16(26)10-17(14)32-33(28,29)30)19-22-23-20(27)25(19)13-3-4-18(21-11-13)24-5-7-31-8-6-24/h3-4,9-12,26H,5-8H2,1-2H3,(H,23,27)(H2,28,29,30).
What are the key properties of [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
[5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate has a molecular weight of 477.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 135903102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).