(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

C23H23BrN6O3 — CID 156705268

About (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

(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 (PubChem CID 156705268) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 156705268
• Molecular Formula: C23H23BrN6O3
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.10
• IUPAC Name: (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
• SMILES: Nc1nc2cc(O[C@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Br
• InChI: InChI=1S/C23H23BrN6O3/c24-15-7-11-1-2-12(8-16(11)29-21(15)26)33-18-3-5-23(32)14(18)9-17(19(23)31)30-6-4-13-20(25)27-10-28-22(13)30/h1-2,4,6-8,10,14,17-19,31-32H,3,5,9H2,(H2,26,29)(H2,25,27,28)/t14-,17-,18+,19+,23-/m1/s1
• InChIKey: CRURQPFOCBAXHZ-XNNMGNNJSA-N
• XLogP: 2.80
• TPSA: 145.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Nc1nc2cc(O[C@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Br.

What is the InChIKey of (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?

The InChIKey is CRURQPFOCBAXHZ-XNNMGNNJSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c24-15-7-11-1-2-12(8-16(11)29-21(15)26)33-18-3-5-23(32)14(18)9-17(19(23)31)30-6-4-13-20(25)27-10-28-22(13)30/h1-2,4,6-8,10,14,17-19,31-32H,3,5,9H2,(H2,26,29)(H2,25,27,28)/t14-,17-,18+,19+,23-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 511.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 156705268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).