(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

C21H21N5O3S — CID 162495217

IUPAC(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
SMILESNc1ncnc2c1ccn2[C@@H]1CC2(CC(Oc3ccc4scnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21N5O3S/c22-19-13-3-4-26(20(13)24-9-23-19)15-8-21(18(28)17(15)27)6-12(7-21)29-11-1-2-16-14(5-11)25-10-30-16/h1-5,9-10,12,15,17-18,27-28H,6-8H2,(H2,22,23,24)/t12?,15-,17+,18+,21?/m1/s1
InChIKeyMEOAZWLPCRLZSZ-PPRXVIPMSA-N
MW423.50 g/mol
LogP2.52
Rot. Bonds3

About (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

(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 (PubChem CID 162495217) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162495217
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name(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
SMILESNc1ncnc2c1ccn2[C@@H]1CC2(CC(Oc3ccc4scnc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21N5O3S/c22-19-13-3-4-26(20(13)24-9-23-19)15-8-21(18(28)17(15)27)6-12(7-21)29-11-1-2-16-14(5-11)25-10-30-16/h1-5,9-10,12,15,17-18,27-28H,6-8H2,(H2,22,23,24)/t12?,15-,17+,18+,21?/m1/s1
InChIKeyMEOAZWLPCRLZSZ-PPRXVIPMSA-N
XLogP2.52
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(3aR,6R,6aS)-3'-(1,3-benzothiazol-5-ylmethyl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclobutane]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138741610
(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
(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
(1S,2R,5R)-3-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 166027648
(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
(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
(8R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-benzyl-2-azaspiro[4.4]nonane-8,9-diol
CID 167119094
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol
CID 155159366
7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one
CID 155158933
(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
(1S,2R,3aR,4S,6aR)-4-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705268
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1CC2(CC(Oc3ccc4scnc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is MEOAZWLPCRLZSZ-PPRXVIPMSA-N. The full InChI is InChI=1S/C21H21N5O3S/c22-19-13-3-4-26(20(13)24-9-23-19)15-8-21(18(28)17(15)27)6-12(7-21)29-11-1-2-16-14(5-11)25-10-30-16/h1-5,9-10,12,15,17-18,27-28H,6-8H2,(H2,22,23,24)/t12?,15-,17+,18+,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.50 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162495217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).