N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide

C49H87N10O8PS — CID 59918039

About N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide

N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide (PubChem CID 59918039) has the molecular formula C49H87N10O8PS and a molecular weight of 1010.35 g/mol. Its IUPAC name is N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide.

Molecular Properties

• Compound Name: N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide
• PubChem CID: 59918039
• Molecular Formula: C49H87N10O8PS
• Molecular Weight: 1010.35 g/mol
• Exact Mass: 1009.63
• IUPAC Name: N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide
• SMILES: [2H]C([3H])OCC1OC(n2cc(C)c(NCCCCCCCNC(=O)CCCCCCNC(=O)CCCCCNCCCCC3SCC4NC(=O)NC43)nc2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C49H87N10O8PS/c1-36(2)59(37(3)4)68(65-31-21-25-50)67-40-32-45(66-41(40)34-64-6)58-33-38(5)47(57-49(58)63)54-30-19-10-7-9-17-28-52-43(60)23-13-8-11-18-29-53-44(61)24-14-12-16-26-51-27-20-15-22-42-46-39(35-69-42)55-48(62)56-46/h33,36-37,39-42,45-46,51H,7-24,26-32,34-35H2,1-6H3,(H,52,60)(H,53,61)(H,54,57,63)(H2,55,56,62)/i6TD
• InChIKey: ITKUFELVMAFGMF-GSXSQOGFSA-N
• XLogP: 7.18
• TPSA: 222.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1010.35
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide?

The IUPAC name of N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide (CID 59918039) is N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide.

What is the SMILES notation for N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide?

The canonical SMILES for N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide is [2H]C([3H])OCC1OC(n2cc(C)c(NCCCCCCCNC(=O)CCCCCCNC(=O)CCCCCNCCCCC3SCC4NC(=O)NC43)nc2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide?

The InChIKey is ITKUFELVMAFGMF-GSXSQOGFSA-N. The full InChI is InChI=1S/C49H87N10O8PS/c1-36(2)59(37(3)4)68(65-31-21-25-50)67-40-32-45(66-41(40)34-64-6)58-33-38(5)47(57-49(58)63)54-30-19-10-7-9-17-28-52-43(60)23-13-8-11-18-29-53-44(61)24-14-12-16-26-51-27-20-15-22-42-46-39(35-69-42)55-48(62)56-46/h33,36-37,39-42,45-46,51H,7-24,26-32,34-35H2,1-6H3,(H,52,60)(H,53,61)(H,54,57,63)(H2,55,56,62)/i6TD.

What are the key properties of N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide?

N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide has a molecular weight of 1010.35 g/mol, XLogP of 7.18, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[deuterio(tritio)methoxy]methyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]heptyl]-7-[6-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butylamino]hexanoylamino]heptanamide is sourced from PubChem (CID 59918039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).