[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate

C24H25ClN8O5S — CID 155380911

About [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate

[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate (PubChem CID 155380911) has the molecular formula C24H25ClN8O5S and a molecular weight of 573.04 g/mol. Its IUPAC name is [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
• PubChem CID: 155380911
• Molecular Formula: C24H25ClN8O5S
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.14
• IUPAC Name: [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
• SMILES: CNC(=O)[C@@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)C(OC(=O)CN)C2OC(=O)CN
• InChI: InChI=1S/C24H25ClN8O5S/c1-28-21-17-22(32-14(31-21)6-4-11-3-5-13(25)39-11)33(10-30-17)18-12-7-24(12,23(36)29-2)20(38-16(35)9-27)19(18)37-15(34)8-26/h3,5,10,12,18-20H,7-9,26-27H2,1-2H3,(H,29,36)(H,28,31,32)/t12?,18-,19?,20?,24+/m1/s1
• InChIKey: PGRXNMGQGVBVAE-JZQGXEIBSA-N
• XLogP: 0.03
• TPSA: 189.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?

The IUPAC name of [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate (CID 155380911) is [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate.

What is the SMILES notation for [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?

The canonical SMILES for [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate is CNC(=O)[C@@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)C(OC(=O)CN)C2OC(=O)CN.

What is the InChIKey of [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?

The InChIKey is PGRXNMGQGVBVAE-JZQGXEIBSA-N. The full InChI is InChI=1S/C24H25ClN8O5S/c1-28-21-17-22(32-14(31-21)6-4-11-3-5-13(25)39-11)33(10-30-17)18-12-7-24(12,23(36)29-2)20(38-16(35)9-27)19(18)37-15(34)8-26/h3,5,10,12,18-20H,7-9,26-27H2,1-2H3,(H,29,36)(H,28,31,32)/t12?,18-,19?,20?,24+/m1/s1.

What are the key properties of [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?

[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate has a molecular weight of 573.04 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate is sourced from PubChem (CID 155380911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).