(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

C15H16N4O3 — CID 129212153

IUPAC(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H](C=C)[C@@H]1O
InChIInChI=1S/C15H16N4O3/c1-3-9-12(21)15(4-2,7-20)22-14(9)19-8-18-11-10(16)5-6-17-13(11)19/h2-3,5-6,8-9,12,14,20-21H,1,7H2,(H2,16,17)/t9-,12-,14+,15+/m0/s1
InChIKeyRAABDEAZMSNFND-JQWOWJDXSA-N
MW300.32 g/mol
LogP0.07
Rot. Bonds3

About (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 129212153) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID129212153
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H](C=C)[C@@H]1O
InChIInChI=1S/C15H16N4O3/c1-3-9-12(21)15(4-2,7-20)22-14(9)19-8-18-11-10(16)5-6-17-13(11)19/h2-3,5-6,8-9,12,14,20-21H,1,7H2,(H2,16,17)/t9-,12-,14+,15+/m0/s1
InChIKeyRAABDEAZMSNFND-JQWOWJDXSA-N
XLogP0.07
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
CID 129212163
2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161498136
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
[(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]imino-iminoazanium
CID 158228192
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 160533284
(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627054
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
2-amino-9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;methane
CID 158589838
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol (CID 129212153) is (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H](C=C)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is RAABDEAZMSNFND-JQWOWJDXSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-9-12(21)15(4-2,7-20)22-14(9)19-8-18-11-10(16)5-6-17-13(11)19/h2-3,5-6,8-9,12,14,20-21H,1,7H2,(H2,16,17)/t9-,12-,14+,15+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 300.32 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 129212153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).