CID 140658389

C23H33N7O17P3-4 — CID 140658389

About CID 140658389

CID 140658389 (PubChem CID 140658389) has the molecular formula C23H33N7O17P3-4 and a molecular weight of 772.47 g/mol.

Molecular Properties

• Compound Name: CID 140658389
• PubChem CID: 140658389
• Molecular Formula: C23H33N7O17P3-4
• Molecular Weight: 772.47 g/mol
• Exact Mass: 772.12
• IUPAC Name: —
• SMILES: [CH2]C(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
• InChI: InChI=1S/C23H37N7O17P3/c1-12(31)4-6-25-14(32)5-7-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,1,4-9H2,2-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4
• InChIKey: QRTJOEWQOLTKQG-UHFFFAOYSA-J
• XLogP: -4.33
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.47
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 140658389?

The IUPAC name of CID 140658389 (CID 140658389) is not available.

What is the SMILES notation for CID 140658389?

The canonical SMILES for CID 140658389 is [CH2]C(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-].

What is the InChIKey of CID 140658389?

The InChIKey is QRTJOEWQOLTKQG-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H37N7O17P3/c1-12(31)4-6-25-14(32)5-7-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,1,4-9H2,2-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4.

What are the key properties of CID 140658389?

CID 140658389 has a molecular weight of 772.47 g/mol, XLogP of -4.33, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140658389 is sourced from PubChem (CID 140658389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).