(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

C19H22N6O3 — CID 155158336

IUPAC(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ccc([C@H]2C[C@@]3(CO2)C[C@@H](n2ccc4c(N)ncnc42)[C@H](O)[C@@H]3O)cn1
InChIInChI=1S/C19H22N6O3/c20-14-2-1-10(7-22-14)13-6-19(8-28-13)5-12(15(26)16(19)27)25-4-3-11-17(21)23-9-24-18(11)25/h1-4,7,9,12-13,15-16,26-27H,5-6,8H2,(H2,20,22)(H2,21,23,24)/t12-,13-,15+,16+,19-/m1/s1
InChIKeyFBGRVZAXKXOUEL-HHMSRWFOSA-N
MW382.42 g/mol
LogP0.81
Rot. Bonds2

About (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol

(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158336) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158336
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESNc1ccc([C@H]2C[C@@]3(CO2)C[C@@H](n2ccc4c(N)ncnc42)[C@H](O)[C@@H]3O)cn1
InChIInChI=1S/C19H22N6O3/c20-14-2-1-10(7-22-14)13-6-19(8-28-13)5-12(15(26)16(19)27)25-4-3-11-17(21)23-9-24-18(11)25/h1-4,7,9,12-13,15-16,26-27H,5-6,8H2,(H2,20,22)(H2,21,23,24)/t12-,13-,15+,16+,19-/m1/s1
InChIKeyFBGRVZAXKXOUEL-HHMSRWFOSA-N
XLogP0.81
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol with MolForge

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Related Compounds

(3S,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(3-bromo-2-chloroquinolin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155158357
3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
CID 155159171
7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-imidazo[1,2-a]pyridin-7-ylethyl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 155159064
3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol
CID 165055851
bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol
CID 165098125
3-(2-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 165073292
(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol
CID 155159365
(6R,7S,8R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(1,3-benzothiazol-5-yloxy)spiro[3.4]octane-7,8-diol
CID 162495217
(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol
CID 167119094
(3S,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-phenylethyl)-2-azaspiro[4.4]nonane-8,9-diol
CID 167119054
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158366
(3S,5R,7R,8S,9R)-3-[2-(6-amino-2-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[2-(6-amino-3-pyridinyl)ethyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3S,5R,7R,8S,9R)-3-[(6-amino-3-pyridinyl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(3-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol
CID 164993178

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The IUPAC name of (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158336) is (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is Nc1ccc([C@H]2C[C@@]3(CO2)C[C@@H](n2ccc4c(N)ncnc42)[C@H](O)[C@@H]3O)cn1.
What is the InChIKey of (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is FBGRVZAXKXOUEL-HHMSRWFOSA-N. The full InChI is InChI=1S/C19H22N6O3/c20-14-2-1-10(7-22-14)13-6-19(8-28-13)5-12(15(26)16(19)27)25-4-3-11-17(21)23-9-24-18(11)25/h1-4,7,9,12-13,15-16,26-27H,5-6,8H2,(H2,20,22)(H2,21,23,24)/t12-,13-,15+,16+,19-/m1/s1.
What are the key properties of (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
(3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 382.42 g/mol, XLogP of 0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8S,9R)-3-(6-amino-3-pyridinyl)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).