(2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol

C21H19N3O3 — CID 139092512

IUPAC(2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](n2cc(-c3cc4ccccc4c4ccccc34)nn2)C[C@H]1O
InChIInChI=1S/C21H19N3O3/c25-12-20-19(26)10-21(27-20)24-11-18(22-23-24)17-9-13-5-1-2-6-14(13)15-7-3-4-8-16(15)17/h1-9,11,19-21,25-26H,10,12H2/t19-,20+,21+/m1/s1
InChIKeyUMHZOKZJSDUHIU-HKBOAZHASA-N
MW361.40 g/mol
LogP2.89
Rot. Bonds3

About (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol

(2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol (PubChem CID 139092512) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol
PubChem CID139092512
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](n2cc(-c3cc4ccccc4c4ccccc34)nn2)C[C@H]1O
InChIInChI=1S/C21H19N3O3/c25-12-20-19(26)10-21(27-20)24-11-18(22-23-24)17-9-13-5-1-2-6-14(13)15-7-3-4-8-16(15)17/h1-9,11,19-21,25-26H,10,12H2/t19-,20+,21+/m1/s1
InChIKeyUMHZOKZJSDUHIU-HKBOAZHASA-N
XLogP2.89
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
CID 44620950
1-[2-(1,4-Dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
CID 46902868
5-[4-(Perylen-3-yl)-1,2,3-triazol-1-yl]-2'-deoxy-uridine
CID 134815939
5-[4-(Perylen-2-yl)-1,2,3-triazol-1-yl]-2'-deoxy-uridine
CID 134816393
1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole
CID 44620949
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
4-[4-(1-Benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
CID 46902873
4-[4-(1-Benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
CID 46902870
4-[3,5-Diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
CID 46902871
(2S,3R,4R,5R)-5-fluoro-2-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4-diol
CID 52948947
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(2-methylphenyl)triazol-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 53326747
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-naphthalen-1-yltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 53326748

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol (CID 139092512) is (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](n2cc(-c3cc4ccccc4c4ccccc34)nn2)C[C@H]1O.
What is the InChIKey of (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol?
The InChIKey is UMHZOKZJSDUHIU-HKBOAZHASA-N. The full InChI is InChI=1S/C21H19N3O3/c25-12-20-19(26)10-21(27-20)24-11-18(22-23-24)17-9-13-5-1-2-6-14(13)15-7-3-4-8-16(15)17/h1-9,11,19-21,25-26H,10,12H2/t19-,20+,21+/m1/s1.
What are the key properties of (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol?
(2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol has a molecular weight of 361.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-(hydroxymethyl)-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-3-ol is sourced from PubChem (CID 139092512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).