(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol

C20H21ClIN5O3 — CID 163731978

About (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol (PubChem CID 163731978) has the molecular formula C20H21ClIN5O3 and a molecular weight of 541.78 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
• PubChem CID: 163731978
• Molecular Formula: C20H21ClIN5O3
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.04
• IUPAC Name: (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
• SMILES: Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](Oc2cc(Cl)cc3c2CNCC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H21ClIN5O3/c21-10-3-9-1-2-24-6-11(9)14(4-10)30-15-5-13(17(28)18(15)29)27-7-12(22)16-19(23)25-8-26-20(16)27/h3-4,7-8,13,15,17-18,24,28-29H,1-2,5-6H2,(H2,23,25,26)/t13-,15+,17+,18-/m1/s1
• InChIKey: LAIWBDLWZAOKCE-HUHSQHJXSA-N
• XLogP: 2.03
• TPSA: 118.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol (CID 163731978) is (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol is Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](Oc2cc(Cl)cc3c2CNCC3)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

The InChIKey is LAIWBDLWZAOKCE-HUHSQHJXSA-N. The full InChI is InChI=1S/C20H21ClIN5O3/c21-10-3-9-1-2-24-6-11(9)14(4-10)30-15-5-13(17(28)18(15)29)27-7-12(22)16-19(23)25-8-26-20(16)27/h3-4,7-8,13,15,17-18,24,28-29H,1-2,5-6H2,(H2,23,25,26)/t13-,15+,17+,18-/m1/s1.

What are the key properties of (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

(1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol has a molecular weight of 541.78 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(6-chloro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 163731978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).