(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C26H24ClN5O2S — CID 155555123

About (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155555123) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
• PubChem CID: 155555123
• Molecular Formula: C26H24ClN5O2S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.13
• IUPAC Name: (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
• SMILES: Cc1cccc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
• InChI: InChI=1S/C26H24ClN5O2S/c1-14-3-2-4-15(11-14)9-10-28-25-21-26(31-20(30-25)8-6-16-5-7-19(27)35-16)32(13-29-21)22-17-12-18(17)23(33)24(22)34/h2-5,7,11,13,17-18,22-24,33-34H,9-10,12H2,1H3,(H,28,30,31)/t17-,18+,22+,23+,24-/m0/s1
• InChIKey: SBFAOBRHMFHNPX-RSVOXEIVSA-N
• XLogP: 3.82
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

The IUPAC name of (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 155555123) is (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

The canonical SMILES for (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is Cc1cccc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1.

What is the InChIKey of (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

The InChIKey is SBFAOBRHMFHNPX-RSVOXEIVSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-14-3-2-4-15(11-14)9-10-28-25-21-26(31-20(30-25)8-6-16-5-7-19(27)35-16)32(13-29-21)22-17-12-18(17)23(33)24(22)34/h2-5,7,11,13,17-18,22-24,33-34H,9-10,12H2,1H3,(H,28,30,31)/t17-,18+,22+,23+,24-/m0/s1.

What are the key properties of (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 506.03 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155555123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).