(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

C23H21BrClN5O3 — CID 155158357

About (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

(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 (PubChem CID 155158357) has the molecular formula C23H21BrClN5O3 and a molecular weight of 530.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155158357
• Molecular Formula: C23H21BrClN5O3
• Molecular Weight: 530.81 g/mol
• Exact Mass: 529.05
• IUPAC Name: (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
• SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@H](c3ccc4cc(Br)c(Cl)nc4c3)C2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H21BrClN5O3/c24-14-5-11-1-2-12(6-15(11)29-20(14)25)17-8-23(9-33-17)7-16(18(31)19(23)32)30-4-3-13-21(26)27-10-28-22(13)30/h1-6,10,16-19,31-32H,7-9H2,(H2,26,27,28)/t16-,17+,18+,19+,23-/m1/s1
• InChIKey: DUCAQDYYDQIZGD-YGDRQDSZSA-N
• XLogP: 3.79
• TPSA: 119.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.81
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1C[C@@]2(CO[C@H](c3ccc4cc(Br)c(Cl)nc4c3)C2)[C@@H](O)[C@H]1O.

What is the InChIKey of (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?

The InChIKey is DUCAQDYYDQIZGD-YGDRQDSZSA-N. The full InChI is InChI=1S/C23H21BrClN5O3/c24-14-5-11-1-2-12(6-15(11)29-20(14)25)17-8-23(9-33-17)7-16(18(31)19(23)32)30-4-3-13-21(26)27-10-28-22(13)30/h1-6,10,16-19,31-32H,7-9H2,(H2,26,27,28)/t16-,17+,18+,19+,23-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 530.81 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155158357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).