[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate

C33H39N11O8S — CID 89002516

About [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate

[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate (PubChem CID 89002516) has the molecular formula C33H39N11O8S and a molecular weight of 749.81 g/mol. Its IUPAC name is [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate
• PubChem CID: 89002516
• Molecular Formula: C33H39N11O8S
• Molecular Weight: 749.81 g/mol
• Exact Mass: 749.27
• IUPAC Name: [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate
• SMILES: NC1=N[C@H]2C(COC(=O)NCc3ccc(C(=O)c4ccc(C(=O)NCNC(=O)CC5SC[C@@H]6NC(=O)N[C@H]56)cc4)cc3)N=C(N)N3CCC(O)(O)[C@]23N1
• InChI: InChI=1S/C33H39N11O8S/c34-28-42-26-20(39-29(35)44-10-9-32(50,51)33(26,44)43-28)13-52-31(49)36-12-16-1-3-17(4-2-16)25(46)18-5-7-19(8-6-18)27(47)38-15-37-23(45)11-22-24-21(14-53-22)40-30(48)41-24/h1-8,20-22,24,26,50-51H,9-15H2,(H2,35,39)(H,36,49)(H,37,45)(H,38,47)(H3,34,42,43)(H2,40,41,48)/t20?,21-,22?,24-,26-,33-/m0/s1
• InChIKey: SIMOSFLXQZLGMQ-AIJYQMBRSA-N
• XLogP: -2.43
• TPSA: 287.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.81
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate?

The IUPAC name of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate (CID 89002516) is [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate.

What is the SMILES notation for [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate?

The canonical SMILES for [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate is NC1=N[C@H]2C(COC(=O)NCc3ccc(C(=O)c4ccc(C(=O)NCNC(=O)CC5SC[C@@H]6NC(=O)N[C@H]56)cc4)cc3)N=C(N)N3CCC(O)(O)[C@]23N1.

What is the InChIKey of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate?

The InChIKey is SIMOSFLXQZLGMQ-AIJYQMBRSA-N. The full InChI is InChI=1S/C33H39N11O8S/c34-28-42-26-20(39-29(35)44-10-9-32(50,51)33(26,44)43-28)13-52-31(49)36-12-16-1-3-17(4-2-16)25(46)18-5-7-19(8-6-18)27(47)38-15-37-23(45)11-22-24-21(14-53-22)40-30(48)41-24/h1-8,20-22,24,26,50-51H,9-15H2,(H2,35,39)(H,36,49)(H,37,45)(H,38,47)(H3,34,42,43)(H2,40,41,48)/t20?,21-,22?,24-,26-,33-/m0/s1.

What are the key properties of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate?

[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate has a molecular weight of 749.81 g/mol, XLogP of -2.43, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 89002516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).