CID 59126072

C44H66B2N14O32P6-8 — CID 59126072

About CID 59126072

CID 59126072 (PubChem CID 59126072) has the molecular formula C44H66B2N14O32P6-8 and a molecular weight of 1510.55 g/mol.

Molecular Properties

• Compound Name: CID 59126072
• PubChem CID: 59126072
• Molecular Formula: C44H66B2N14O32P6-8
• Molecular Weight: 1510.55 g/mol
• Exact Mass: 1510.26
• IUPAC Name: —
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCC[B][B]CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
• InChI: InChI=1S/C44H74B2N14O32P6/c1-41(2,17-85-97(79,80)91-95(75,76)83-15-23-29(89-93(69,70)71)31(63)43(5,87-23)59-21-57-27-35(47)53-19-55-37(27)59)33(65)39(67)51-11-7-25(61)49-13-9-45-46-10-14-50-26(62)8-12-52-40(68)34(66)42(3,4)18-86-98(81,82)92-96(77,78)84-16-24-30(90-94(72,73)74)32(64)44(6,88-24)60-22-58-28-36(48)54-20-56-38(28)60/h19-24,29-34,63-66H,7-18H2,1-6H3,(H,49,61)(H,50,62)(H,51,67)(H,52,68)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H2,47,53,55)(H2,48,54,56)(H2,69,70,71)(H2,72,73,74)/p-8
• InChIKey: HVTDOXBVECSCLW-UHFFFAOYSA-F
• XLogP: -8.72
• TPSA: 715.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 39
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.55
LogP ≤ 5	-8.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59126072?

The IUPAC name of CID 59126072 (CID 59126072) is not available.

What is the SMILES notation for CID 59126072?

The canonical SMILES for CID 59126072 is CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCC[B][B]CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-].

What is the InChIKey of CID 59126072?

The InChIKey is HVTDOXBVECSCLW-UHFFFAOYSA-F. The full InChI is InChI=1S/C44H74B2N14O32P6/c1-41(2,17-85-97(79,80)91-95(75,76)83-15-23-29(89-93(69,70)71)31(63)43(5,87-23)59-21-57-27-35(47)53-19-55-37(27)59)33(65)39(67)51-11-7-25(61)49-13-9-45-46-10-14-50-26(62)8-12-52-40(68)34(66)42(3,4)18-86-98(81,82)92-96(77,78)84-16-24-30(90-94(72,73)74)32(64)44(6,88-24)60-22-58-28-36(48)54-20-56-38(28)60/h19-24,29-34,63-66H,7-18H2,1-6H3,(H,49,61)(H,50,62)(H,51,67)(H,52,68)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H2,47,53,55)(H2,48,54,56)(H2,69,70,71)(H2,72,73,74)/p-8.

What are the key properties of CID 59126072?

CID 59126072 has a molecular weight of 1510.55 g/mol, XLogP of -8.72, 39 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59126072 is sourced from PubChem (CID 59126072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).