[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C14H18N3O7P — CID 53326747

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccccc1-c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H18N3O7P/c1-8-4-2-3-5-9(8)10-6-17(16-15-10)14-13(19)12(18)11(24-14)7-23-25(20,21)22/h2-6,11-14,18-19H,7H2,1H3,(H2,20,21,22)/t11-,12-,13-,14-/m1/s1
InChIKeyFOCMGAXOSZTWIH-AAVRWANBSA-N
MW371.29 g/mol
LogP-0.02
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 53326747) has the molecular formula C14H18N3O7P and a molecular weight of 371.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID53326747
Molecular FormulaC14H18N3O7P
Molecular Weight371.29 g/mol
Exact Mass371.09
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccccc1-c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H18N3O7P/c1-8-4-2-3-5-9(8)10-6-17(16-15-10)14-13(19)12(18)11(24-14)7-23-25(20,21)22/h2-6,11-14,18-19H,7H2,1H3,(H2,20,21,22)/t11-,12-,13-,14-/m1/s1
InChIKeyFOCMGAXOSZTWIH-AAVRWANBSA-N
XLogP-0.02
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
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 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 53326747) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is Cc1ccccc1-c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is FOCMGAXOSZTWIH-AAVRWANBSA-N. The full InChI is InChI=1S/C14H18N3O7P/c1-8-4-2-3-5-9(8)10-6-17(16-15-10)14-13(19)12(18)11(24-14)7-23-25(20,21)22/h2-6,11-14,18-19H,7H2,1H3,(H2,20,21,22)/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 371.29 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53326747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).