[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate

C25H29ClN8O5S — CID 155381028

About [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate

[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate (PubChem CID 155381028) has the molecular formula C25H29ClN8O5S and a molecular weight of 589.08 g/mol. Its IUPAC name is [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
• PubChem CID: 155381028
• Molecular Formula: C25H29ClN8O5S
• Molecular Weight: 589.08 g/mol
• Exact Mass: 588.17
• IUPAC Name: [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
• SMILES: CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C1C(OC(=O)CN)C(OC(=O)CN)C2(C(O)NC)CC12
• InChI: InChI=1S/C25H29ClN8O5S/c1-3-30-22-18-23(33-15(32-22)7-5-12-4-6-14(26)40-12)34(11-31-18)19-13-8-25(13,24(37)29-2)21(39-17(36)10-28)20(19)38-16(35)9-27/h4,6,11,13,19-21,24,29,37H,3,8-10,27-28H2,1-2H3,(H,30,32,33)
• InChIKey: AIZSYZUDMUEVTC-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 192.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.08
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate (CID 155381028) is [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate.

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

The canonical SMILES for [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate is CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C1C(OC(=O)CN)C(OC(=O)CN)C2(C(O)NC)CC12.

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

The InChIKey is AIZSYZUDMUEVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O5S/c1-3-30-22-18-23(33-15(32-22)7-5-12-4-6-14(26)40-12)34(11-31-18)19-13-8-25(13,24(37)29-2)21(39-17(36)10-28)20(19)38-16(35)9-27/h4,6,11,13,19-21,24,29,37H,3,8-10,27-28H2,1-2H3,(H,30,32,33).

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

[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate has a molecular weight of 589.08 g/mol, XLogP of 0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-[hydroxy(methylamino)methyl]-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate is sourced from PubChem (CID 155381028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).