2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate

C24H35N7O7S — CID 135859884

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate (PubChem CID 135859884) has the molecular formula C24H35N7O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate.

Molecular Properties

• Compound Name: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate
• PubChem CID: 135859884
• Molecular Formula: C24H35N7O7S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate
• SMILES: Nc1nc2c(ncn2COCCOC(=O)CCCCCOC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)c(=O)[nH]1
• InChI: InChI=1S/C24H35N7O7S/c25-23-29-21-20(22(34)30-23)26-13-31(21)14-36-10-11-38-18(33)7-2-1-5-9-37-17(32)8-4-3-6-16-19-15(12-39-16)27-24(35)28-19/h13,15-16,19H,1-12,14H2,(H2,27,28,35)(H3,25,29,30,34)/t15-,16?,19-/m0/s1
• InChIKey: NKTWRDNZGQEQAG-QLYZIHHJSA-N
• XLogP: 1.05
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate?

The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate (CID 135859884) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate.

What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate?

The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate is Nc1nc2c(ncn2COCCOC(=O)CCCCCOC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)c(=O)[nH]1.

What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate?

The InChIKey is NKTWRDNZGQEQAG-QLYZIHHJSA-N. The full InChI is InChI=1S/C24H35N7O7S/c25-23-29-21-20(22(34)30-23)26-13-31(21)14-36-10-11-38-18(33)7-2-1-5-9-37-17(32)8-4-3-6-16-19-15(12-39-16)27-24(35)28-19/h13,15-16,19H,1-12,14H2,(H2,27,28,35)(H3,25,29,30,34)/t15-,16?,19-/m0/s1.

What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate?

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate has a molecular weight of 565.65 g/mol, XLogP of 1.05, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate is sourced from PubChem (CID 135859884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).