(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C29H28N6O3S — CID 137455039

About (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 137455039) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 137455039
• Molecular Formula: C29H28N6O3S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.19
• IUPAC Name: (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(S)cc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C29H28N6O3S/c1-30-28(38)29-15-20(29)23(24(36)25(29)37)35-16-32-22-26(31-14-13-18-7-10-19(39)11-8-18)33-21(34-27(22)35)12-9-17-5-3-2-4-6-17/h2-8,10-11,16,20,23-25,36-37,39H,13-15H2,1H3,(H,30,38)(H,31,33,34)/t20-,23-,24+,25+,29+/m1/s1
• InChIKey: SQGSQGKVEZBDKH-YUBGWGQWSA-N
• XLogP: 2.20
• TPSA: 125.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 137455039) is (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(S)cc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is SQGSQGKVEZBDKH-YUBGWGQWSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-30-28(38)29-15-20(29)23(24(36)25(29)37)35-16-32-22-26(31-14-13-18-7-10-19(39)11-8-18)33-21(34-27(22)35)12-9-17-5-3-2-4-6-17/h2-8,10-11,16,20,23-25,36-37,39H,13-15H2,1H3,(H,30,38)(H,31,33,34)/t20-,23-,24+,25+,29+/m1/s1.

What are the key properties of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 540.65 g/mol, XLogP of 2.20, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 137455039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).