CID 155627843

C20H21BF2N10O8P2S- — CID 155627843

About CID 155627843

CID 155627843 (PubChem CID 155627843) has the molecular formula C20H21BF2N10O8P2S- and a molecular weight of 672.27 g/mol.

Molecular Properties

• Compound Name: CID 155627843
• PubChem CID: 155627843
• Molecular Formula: C20H21BF2N10O8P2S-
• Molecular Weight: 672.27 g/mol
• Exact Mass: 672.08
• IUPAC Name: —
• SMILES: [B-]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O1)[C@@H]2F
• InChI: InChI=1S/C20H21BF2N10O8P2S/c21-42(34)36-2-8-13(10(23)19(39-8)32-5-30-11-15(24)26-3-28-17(11)32)41-43(35,44)37-1-7-9(22)14(40-42)20(38-7)33-6-31-12-16(25)27-4-29-18(12)33/h3-10,13-14,19-20H,1-2H2,(H,35,44)(H2,24,26,28)(H2,25,27,29)/q-1/t7-,8-,9-,10-,13-,14-,19-,20-,42?,43?/m1/s1
• InChIKey: PSNMONASOKMQJZ-VDPSRXEJSA-N
• XLogP: 0.61
• TPSA: 231.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.27
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 155627843?

The IUPAC name of CID 155627843 (CID 155627843) is not available.

What is the SMILES notation for CID 155627843?

The canonical SMILES for CID 155627843 is [B-]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O1)[C@@H]2F.

What is the InChIKey of CID 155627843?

The InChIKey is PSNMONASOKMQJZ-VDPSRXEJSA-N. The full InChI is InChI=1S/C20H21BF2N10O8P2S/c21-42(34)36-2-8-13(10(23)19(39-8)32-5-30-11-15(24)26-3-28-17(11)32)41-43(35,44)37-1-7-9(22)14(40-42)20(38-7)33-6-31-12-16(25)27-4-29-18(12)33/h3-10,13-14,19-20H,1-2H2,(H,35,44)(H2,24,26,28)(H2,25,27,29)/q-1/t7-,8-,9-,10-,13-,14-,19-,20-,42?,43?/m1/s1.

What are the key properties of CID 155627843?

CID 155627843 has a molecular weight of 672.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155627843 is sourced from PubChem (CID 155627843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).