CID 164800506

C30H56B5N5O15P4S2 — CID 164800506

About CID 164800506

CID 164800506 (PubChem CID 164800506) has the molecular formula C30H56B5N5O15P4S2 and a molecular weight of 968.89 g/mol.

Molecular Properties

• Compound Name: CID 164800506
• PubChem CID: 164800506
• Molecular Formula: C30H56B5N5O15P4S2
• Molecular Weight: 968.89 g/mol
• Exact Mass: 969.26
• IUPAC Name: —
• SMILES: [B][C@H]1CNCC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3C[C@@H](COP(=O)(S)O[C@H]4C[C@H]([B])OC4COP(O)(=S)O[C@H]4C[C@H]([B])OC4CC)O[C@@H]([B])C3)O[C@@H]([B])C2)O1
• InChI: InChI=1S/C30H56B5N5O15P4S2/c1-6-22-23(7-26(31)52-22)54-59(44,61)48-18-25-24(8-27(32)53-25)55-58(43,60)47-17-21-12-40(14-30(35)51-21)57(42,38(4)5)46-16-20-11-39(13-29(34)50-20)56(41,37(2)3)45-15-19-9-36-10-28(33)49-19/h19-30,36H,6-18H2,1-5H3,(H,43,60)(H,44,61)/t19?,20?,21-,22?,23-,24-,25?,26+,27+,28+,29+,30+,56?,57?,58?,59?/m0/s1
• InChIKey: UAWTXTYMFARYKH-OXAWETBUSA-N
• XLogP: 0.27
• TPSA: 197.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.89
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164800506?

The IUPAC name of CID 164800506 (CID 164800506) is not available.

What is the SMILES notation for CID 164800506?

The canonical SMILES for CID 164800506 is [B][C@H]1CNCC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3C[C@@H](COP(=O)(S)O[C@H]4C[C@H]([B])OC4COP(O)(=S)O[C@H]4C[C@H]([B])OC4CC)O[C@@H]([B])C3)O[C@@H]([B])C2)O1.

What is the InChIKey of CID 164800506?

The InChIKey is UAWTXTYMFARYKH-OXAWETBUSA-N. The full InChI is InChI=1S/C30H56B5N5O15P4S2/c1-6-22-23(7-26(31)52-22)54-59(44,61)48-18-25-24(8-27(32)53-25)55-58(43,60)47-17-21-12-40(14-30(35)51-21)57(42,38(4)5)46-16-20-11-39(13-29(34)50-20)56(41,37(2)3)45-15-19-9-36-10-28(33)49-19/h19-30,36H,6-18H2,1-5H3,(H,43,60)(H,44,61)/t19?,20?,21-,22?,23-,24-,25?,26+,27+,28+,29+,30+,56?,57?,58?,59?/m0/s1.

What are the key properties of CID 164800506?

CID 164800506 has a molecular weight of 968.89 g/mol, XLogP of 0.27, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164800506 is sourced from PubChem (CID 164800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).