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

C12H16N4O3S — CID 90321702

IUPAC(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](O)C1O
InChIInChI=1S/C12H16N4O3S/c1-20-4-7-9(17)10(18)12(19-7)16-5-15-8-6(13)2-3-14-11(8)16/h2-3,5,7,9-10,12,17-18H,4H2,1H3,(H2,13,14)/t7-,9?,10+,12-/m1/s1
InChIKeyMMFOKSTYIZKZFA-AXRFUFJLSA-N
MW296.35 g/mol
LogP-0.00
Rot. Bonds3

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

(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 90321702) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID90321702
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](O)C1O
InChIInChI=1S/C12H16N4O3S/c1-20-4-7-9(17)10(18)12(19-7)16-5-15-8-6(13)2-3-14-11(8)16/h2-3,5,7,9-10,12,17-18H,4H2,1H3,(H2,13,14)/t7-,9?,10+,12-/m1/s1
InChIKeyMMFOKSTYIZKZFA-AXRFUFJLSA-N
XLogP-0.00
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 13384766
(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 59055045
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(4-tert-butylphenyl)heptan-2-one
CID 157172211
(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 68936813
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol
CID 129128392
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
CID 129128394
(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 71009184
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 158692683
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 159700299
[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 58159419

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 90321702) is (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@@H](O)C1O.
What is the InChIKey of (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is MMFOKSTYIZKZFA-AXRFUFJLSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-20-4-7-9(17)10(18)12(19-7)16-5-15-8-6(13)2-3-14-11(8)16/h2-3,5,7,9-10,12,17-18H,4H2,1H3,(H2,13,14)/t7-,9?,10+,12-/m1/s1.
What are the key properties of (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 296.35 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 90321702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).