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

C17H18N3O7P — CID 53326748

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cc(-c3cccc4ccccc34)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N3O7P/c21-15-14(9-26-28(23,24)25)27-17(16(15)22)20-8-13(18-19-20)12-7-3-5-10-4-1-2-6-11(10)12/h1-8,14-17,21-22H,9H2,(H2,23,24,25)/t14-,15-,16-,17-/m1/s1
InChIKeyXYQUIMQZPXKEPP-QBPKDAKJSA-N
MW407.32 g/mol
LogP0.83
Rot. Bonds5

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 53326748) has the molecular formula C17H18N3O7P and a molecular weight of 407.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID53326748
Molecular FormulaC17H18N3O7P
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cc(-c3cccc4ccccc34)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N3O7P/c21-15-14(9-26-28(23,24)25)27-17(16(15)22)20-8-13(18-19-20)12-7-3-5-10-4-1-2-6-11(10)12/h1-8,14-17,21-22H,9H2,(H2,23,24,25)/t14-,15-,16-,17-/m1/s1
InChIKeyXYQUIMQZPXKEPP-QBPKDAKJSA-N
XLogP0.83
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 50.83
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-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 53326748) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](n2cc(-c3cccc4ccccc34)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XYQUIMQZPXKEPP-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H18N3O7P/c21-15-14(9-26-28(23,24)25)27-17(16(15)22)20-8-13(18-19-20)12-7-3-5-10-4-1-2-6-11(10)12/h1-8,14-17,21-22H,9H2,(H2,23,24,25)/t14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 407.32 g/mol, XLogP of 0.83, 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-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53326748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).