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

C22H24N6O3 — CID 155158338

IUPAC(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCn1cnc2cc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc21
InChIInChI=1S/C22H24N6O3/c1-27-11-26-14-6-12(2-3-15(14)27)17-8-22(9-31-17)7-16(18(29)19(22)30)28-5-4-13-20(23)24-10-25-21(13)28/h2-6,10-11,16-19,29-30H,7-9H2,1H3,(H2,23,24,25)/t16-,17-,18+,19+,22-/m1/s1
InChIKeyKIRBBPNALBSPON-ZBHHGKBUSA-N
MW420.47 g/mol
LogP1.71
Rot. Bonds2

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

(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 155158338) 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-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol
PubChem CID155158338
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-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol
SMILESCn1cnc2cc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc21
InChIInChI=1S/C22H24N6O3/c1-27-11-26-14-6-12(2-3-15(14)27)17-8-22(9-31-17)7-16(18(29)19(22)30)28-5-4-13-20(23)24-10-25-21(13)28/h2-6,10-11,16-19,29-30H,7-9H2,1H3,(H2,23,24,25)/t16-,17-,18+,19+,22-/m1/s1
InChIKeyKIRBBPNALBSPON-ZBHHGKBUSA-N
XLogP1.71
TPSA124.24 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 ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol (CID 155158338) is (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-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-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol is Cn1cnc2cc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc21.
What is the InChIKey of (3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
The InChIKey is KIRBBPNALBSPON-ZBHHGKBUSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-27-11-26-14-6-12(2-3-15(14)27)17-8-22(9-31-17)7-16(18(29)19(22)30)28-5-4-13-20(23)24-10-25-21(13)28/h2-6,10-11,16-19,29-30H,7-9H2,1H3,(H2,23,24,25)/t16-,17-,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-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol?
(3R,5R,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 420.47 g/mol, XLogP of 1.71, 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-(1-methylbenzimidazol-5-yl)-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155158338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).