CID 162474942

C20H20BF2N10O9P2S- — CID 162474942

About CID 162474942

CID 162474942 (PubChem CID 162474942) has the molecular formula C20H20BF2N10O9P2S- and a molecular weight of 687.26 g/mol.

Molecular Properties

• Compound Name: CID 162474942
• PubChem CID: 162474942
• Molecular Formula: C20H20BF2N10O9P2S-
• Molecular Weight: 687.26 g/mol
• Exact Mass: 687.07
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](F)C2O1
• InChI: InChI=1S/C20H21BF2N10O9P2S/c21-43(35)37-1-6-13(9(23)18(39-6)32-4-28-10-14(24)26-3-27-15(10)32)42-44(36,45)38-2-7-12(41-43)8(22)19(40-7)33-5-29-11-16(33)30-20(25)31-17(11)34/h3-9,12-13,18-19H,1-2H2,(H,36,45)(H2,24,26,27)(H3,25,30,31,34)/p-1/t6-,7-,8+,9+,12?,13?,18-,19-,43?,44?/m1/s1
• InChIKey: HRCSFMWSZBYLNQ-RXBDZWJOSA-M
• XLogP: -0.73
• TPSA: 254.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.26
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 162474942?

The IUPAC name of CID 162474942 (CID 162474942) is not available.

What is the SMILES notation for CID 162474942?

The canonical SMILES for CID 162474942 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](F)C2O1.

What is the InChIKey of CID 162474942?

The InChIKey is HRCSFMWSZBYLNQ-RXBDZWJOSA-M. The full InChI is InChI=1S/C20H21BF2N10O9P2S/c21-43(35)37-1-6-13(9(23)18(39-6)32-4-28-10-14(24)26-3-27-15(10)32)42-44(36,45)38-2-7-12(41-43)8(22)19(40-7)33-5-29-11-16(33)30-20(25)31-17(11)34/h3-9,12-13,18-19H,1-2H2,(H,36,45)(H2,24,26,27)(H3,25,30,31,34)/p-1/t6-,7-,8+,9+,12?,13?,18-,19-,43?,44?/m1/s1.

What are the key properties of CID 162474942?

CID 162474942 has a molecular weight of 687.26 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162474942 is sourced from PubChem (CID 162474942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).