(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol

C15H21N3O4 — CID 90348064

IUPAC(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol
SMILESCC(C)(O)[C@H]1O[C@@H](n2ccc3c(N)ccnc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C15H21N3O4/c1-14(2,20)11-10(19)15(3,21)13(22-11)18-7-5-8-9(16)4-6-17-12(8)18/h4-7,10-11,13,19-21H,1-3H3,(H2,16,17)/t10-,11+,13-,15-/m1/s1
InChIKeyGJKYFACCACNELW-NDPMZMCLSA-N
MW307.35 g/mol
LogP0.40
Rot. Bonds2

About (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol (PubChem CID 90348064) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol
PubChem CID90348064
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol
SMILESCC(C)(O)[C@H]1O[C@@H](n2ccc3c(N)ccnc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C15H21N3O4/c1-14(2,20)11-10(19)15(3,21)13(22-11)18-7-5-8-9(16)4-6-17-12(8)18/h4-7,10-11,13,19-21H,1-3H3,(H2,16,17)/t10-,11+,13-,15-/m1/s1
InChIKeyGJKYFACCACNELW-NDPMZMCLSA-N
XLogP0.40
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol (CID 90348064) is (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol is CC(C)(O)[C@H]1O[C@@H](n2ccc3c(N)ccnc32)[C@](C)(O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?
The InChIKey is GJKYFACCACNELW-NDPMZMCLSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-14(2,20)11-10(19)15(3,21)13(22-11)18-7-5-8-9(16)4-6-17-12(8)18/h4-7,10-11,13,19-21H,1-3H3,(H2,16,17)/t10-,11+,13-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol has a molecular weight of 307.35 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 90348064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).