[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate

C26H30N3O7P — CID 177228145

IUPAC[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CN[C@H]3COC[C@@H]3O)cc2)cc1)COP(=O)(O)O
InChIInChI=1S/C26H30N3O7P/c1-18(30)26-27-12-13-29(26)23(15-36-37(32,33)34)11-6-19-2-7-21(8-3-19)22-9-4-20(5-10-22)14-28-24-16-35-17-25(24)31/h2-5,7-10,12-13,18,23-25,28,30-31H,14-17H2,1H3,(H2,32,33,34)/t18-,23-,24-,25-/m0/s1
InChIKeyGOCXOVJVFFLFRI-MGKKLRQFSA-N
MW527.51 g/mol
LogP2.15
Rot. Bonds9

About [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate

[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate (PubChem CID 177228145) has the molecular formula C26H30N3O7P and a molecular weight of 527.51 g/mol. Its IUPAC name is [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
PubChem CID177228145
Molecular FormulaC26H30N3O7P
Molecular Weight527.51 g/mol
Exact Mass527.18
IUPAC Name[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CN[C@H]3COC[C@@H]3O)cc2)cc1)COP(=O)(O)O
InChIInChI=1S/C26H30N3O7P/c1-18(30)26-27-12-13-29(26)23(15-36-37(32,33)34)11-6-19-2-7-21(8-3-19)22-9-4-20(5-10-22)14-28-24-16-35-17-25(24)31/h2-5,7-10,12-13,18,23-25,28,30-31H,14-17H2,1H3,(H2,32,33,34)/t18-,23-,24-,25-/m0/s1
InChIKeyGOCXOVJVFFLFRI-MGKKLRQFSA-N
XLogP2.15
TPSA146.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate (CID 177228145) is [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(CN[C@H]3COC[C@@H]3O)cc2)cc1)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
The InChIKey is GOCXOVJVFFLFRI-MGKKLRQFSA-N. The full InChI is InChI=1S/C26H30N3O7P/c1-18(30)26-27-12-13-29(26)23(15-36-37(32,33)34)11-6-19-2-7-21(8-3-19)22-9-4-20(5-10-22)14-28-24-16-35-17-25(24)31/h2-5,7-10,12-13,18,23-25,28,30-31H,14-17H2,1H3,(H2,32,33,34)/t18-,23-,24-,25-/m0/s1.
What are the key properties of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate has a molecular weight of 527.51 g/mol, XLogP of 2.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]phenyl]phenyl]but-3-ynyl] dihydrogen phosphate is sourced from PubChem (CID 177228145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).