(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

C22H24N6O3 — CID 155158339

IUPAC(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCc1cnc2cc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccn12
InChIInChI=1S/C22H24N6O3/c1-12-9-24-17-6-13(2-4-27(12)17)16-8-22(10-31-16)7-15(18(29)19(22)30)28-5-3-14-20(23)25-11-26-21(14)28/h2-6,9,11,15-16,18-19,29-30H,7-8,10H2,1H3,(H2,23,25,26)/t15-,16-,18+,19+,22-/m1/s1
InChIKeyGLCBDENAMHNTLT-DFEWNFPUSA-N
MW420.47 g/mol
LogP1.78
Rot. Bonds2

About (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158339) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158339
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCc1cnc2cc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccn12
InChIInChI=1S/C22H24N6O3/c1-12-9-24-17-6-13(2-4-27(12)17)16-8-22(10-31-16)7-15(18(29)19(22)30)28-5-3-14-20(23)25-11-26-21(14)28/h2-6,9,11,15-16,18-19,29-30H,7-8,10H2,1H3,(H2,23,25,26)/t15-,16-,18+,19+,22-/m1/s1
InChIKeyGLCBDENAMHNTLT-DFEWNFPUSA-N
XLogP1.78
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The IUPAC name of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158339) is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is Cc1cnc2cc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccn12.
What is the InChIKey of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is GLCBDENAMHNTLT-DFEWNFPUSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-12-9-24-17-6-13(2-4-27(12)17)16-8-22(10-31-16)7-15(18(29)19(22)30)28-5-3-14-20(23)25-11-26-21(14)28/h2-6,9,11,15-16,18-19,29-30H,7-8,10H2,1H3,(H2,23,25,26)/t15-,16-,18+,19+,22-/m1/s1.
What are the key properties of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 420.47 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).