(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol

C17H16F2N4O4 — CID 122496881

IUPAC(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16F2N4O4/c18-8-2-1-7(5-9(8)19)12(24)15-13(25)14(26)17(27-15)23-6-22-11-10(20)3-4-21-16(11)23/h1-6,12-15,17,24-26H,(H2,20,21)/t12-,13+,14-,15-,17-/m1/s1
InChIKeySJACUEWFEVDGKW-JRBZFYFNSA-N
MW378.34 g/mol
LogP0.64
Rot. Bonds3

About (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122496881) has the molecular formula C17H16F2N4O4 and a molecular weight of 378.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122496881
Molecular FormulaC17H16F2N4O4
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16F2N4O4/c18-8-2-1-7(5-9(8)19)12(24)15-13(25)14(26)17(27-15)23-6-22-11-10(20)3-4-21-16(11)23/h1-6,12-15,17,24-26H,(H2,20,21)/t12-,13+,14-,15-,17-/m1/s1
InChIKeySJACUEWFEVDGKW-JRBZFYFNSA-N
XLogP0.64
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 13384766
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol
CID 129128392
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135307567
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2R,3R,4S,5R)-2-(2-amino-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482724
(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482832

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122496881) is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Nc1ccnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is SJACUEWFEVDGKW-JRBZFYFNSA-N. The full InChI is InChI=1S/C17H16F2N4O4/c18-8-2-1-7(5-9(8)19)12(24)15-13(25)14(26)17(27-15)23-6-22-11-10(20)3-4-21-16(11)23/h1-6,12-15,17,24-26H,(H2,20,21)/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 378.34 g/mol, XLogP of 0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122496881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).