N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide

C35H54N10O7S — CID 145054313

About N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide

N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide (PubChem CID 145054313) has the molecular formula C35H54N10O7S and a molecular weight of 758.95 g/mol. Its IUPAC name is N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
• PubChem CID: 145054313
• Molecular Formula: C35H54N10O7S
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.39
• IUPAC Name: N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
• SMILES: CC1(C)O[C@@H]2[C@H](O1)C(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C35H54N10O7S/c1-35(2)51-29-22(50-33(30(29)52-35)45-20-42-28-31(36)40-19-41-32(28)45)17-39-26(48)13-6-4-10-15-37-24(46)12-5-3-9-16-38-25(47)14-8-7-11-23-27-21(18-53-23)43-34(49)44-27/h19-23,27,29-30,33H,3-18H2,1-2H3,(H,37,46)(H,38,47)(H,39,48)(H2,36,40,41)(H2,43,44,49)/t21-,22?,23-,27-,29+,30+,33+/m0/s1
• InChIKey: OSYGUYWXAMKQPD-LRNRKHETSA-N
• XLogP: 2.02
• TPSA: 225.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?

The IUPAC name of N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide (CID 145054313) is N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide.

What is the SMILES notation for N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?

The canonical SMILES for N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide is CC1(C)O[C@@H]2[C@H](O1)C(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?

The InChIKey is OSYGUYWXAMKQPD-LRNRKHETSA-N. The full InChI is InChI=1S/C35H54N10O7S/c1-35(2)51-29-22(50-33(30(29)52-35)45-20-42-28-31(36)40-19-41-32(28)45)17-39-26(48)13-6-4-10-15-37-24(46)12-5-3-9-16-38-25(47)14-8-7-11-23-27-21(18-53-23)43-34(49)44-27/h19-23,27,29-30,33H,3-18H2,1-2H3,(H,37,46)(H,38,47)(H,39,48)(H2,36,40,41)(H2,43,44,49)/t21-,22?,23-,27-,29+,30+,33+/m0/s1.

What are the key properties of N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?

N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide has a molecular weight of 758.95 g/mol, XLogP of 2.02, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide is sourced from PubChem (CID 145054313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).