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

C21H22N6O3 — CID 155158337

IUPAC(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4ccnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22N6O3/c22-19-13-2-5-27(20(13)25-11-24-19)14-8-21(18(29)17(14)28)9-15(30-10-21)12-1-4-26-6-3-23-16(26)7-12/h1-7,11,14-15,17-18,28-29H,8-10H2,(H2,22,24,25)/t14-,15-,17+,18+,21-/m1/s1
InChIKeyKYVJNJJDPUIRFL-DPLSNANGSA-N
MW406.45 g/mol
LogP1.48
Rot. Bonds2

About (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[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-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158337) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[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-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158337
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4ccnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22N6O3/c22-19-13-2-5-27(20(13)25-11-24-19)14-8-21(18(29)17(14)28)9-15(30-10-21)12-1-4-26-6-3-23-16(26)7-12/h1-7,11,14-15,17-18,28-29H,8-10H2,(H2,22,24,25)/t14-,15-,17+,18+,21-/m1/s1
InChIKeyKYVJNJJDPUIRFL-DPLSNANGSA-N
XLogP1.48
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[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-imidazo[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-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158337) is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[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-imidazo[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-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@@H](c3ccn4ccnc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is KYVJNJJDPUIRFL-DPLSNANGSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-19-13-2-5-27(20(13)25-11-24-19)14-8-21(18(29)17(14)28)9-15(30-10-21)12-1-4-26-6-3-23-16(26)7-12/h1-7,11,14-15,17-18,28-29H,8-10H2,(H2,22,24,25)/t14-,15-,17+,18+,21-/m1/s1.
What are the key properties of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-imidazo[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-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 406.45 g/mol, XLogP of 1.48, 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-imidazo[1,2-a]pyridin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).