(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C11H14N4O3 — CID 639409

IUPAC(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H14N4O3/c12-6-2-1-3-7-11(6)13-14-15(7)10-4-8(17)9(5-16)18-10/h1-3,8-10,16-17H,4-5,12H2/t8-,9+,10+/m0/s1
InChIKeyGJMBBLMVGGGSQI-IVZWLZJFSA-N
MW250.26 g/mol
LogP-0.35
Rot. Bonds2

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

(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 639409) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID639409
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H14N4O3/c12-6-2-1-3-7-11(6)13-14-15(7)10-4-8(17)9(5-16)18-10/h1-3,8-10,16-17H,4-5,12H2/t8-,9+,10+/m0/s1
InChIKeyGJMBBLMVGGGSQI-IVZWLZJFSA-N
XLogP-0.35
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90663654
(2R,3S,5R)-2-(hydroxymethyl)-5-indolo[3,2-b]quinoxalin-6-yloxolan-3-ol
CID 101424265
5-[3-(2-aminoethyl)indol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 21202641
(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5273524
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
CID 14464884
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
(2R,3S,5R)-2-(hydroxymethyl)-5-pyrrol-1-yloxolan-3-ol
CID 101024789
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
3-amino-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-5-one
CID 10922258
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 639409) is (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol is Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GJMBBLMVGGGSQI-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H14N4O3/c12-6-2-1-3-7-11(6)13-14-15(7)10-4-8(17)9(5-16)18-10/h1-3,8-10,16-17H,4-5,12H2/t8-,9+,10+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 250.26 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-aminobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 639409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).