CID 163949964

C86H88B6F6N32O39P8S2 — CID 163949964

About CID 163949964

CID 163949964 (PubChem CID 163949964) has the molecular formula C86H88B6F6N32O39P8S2 and a molecular weight of 2684.62 g/mol.

Molecular Properties

• Compound Name: CID 163949964
• PubChem CID: 163949964
• Molecular Formula: C86H88B6F6N32O39P8S2
• Molecular Weight: 2684.62 g/mol
• Exact Mass: 2684.37
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@@H](F)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](OC)C2O1
• InChI: InChI=1S/C22H23B2FN8O10P2.C22H22BF3N8O9P2S.C21H21B2FN8O10P2.C21H22BFN8O10P2S/c1-37-18-17-12(41-22(18)32-7-30-14-9(32)2-27-3-10(14)34)5-39-44(23,35)42-16-11(4-38-45(24,36)43-17)40-21(13(16)25)33-8-31-15-19(26)28-6-29-20(15)33;1-32-6-31-18-11(20(32)35)8(24)2-33(18)21-13(26)16-9(40-21)3-38-44(23,36)42-15-10(4-39-45(37,46)43-16)41-22(12(15)25)34-7-30-14-17(27)28-5-29-19(14)34;22-43(35)38-4-11-17(15(34)21(40-11)31-6-29-13-8(31)1-26-2-9(13)33)42-44(23,36)37-3-10-16(41-43)12(24)20(39-10)32-7-30-14-18(25)27-5-28-19(14)32;22-42(34)36-3-10-16(12(23)20(38-10)31-7-29-14-18(24)26-5-27-19(14)31)41-43(35,44)37-4-11-17(40-42)15(33)21(39-11)30-6-28-13-8(30)1-25-2-9(13)32/h2,6-8,11-13,16-18,21-22H,3-5H2,1H3,(H2,26,28,29);2,5-7,9-10,12-13,15-16,21-22H,3-4H2,1H3,(H,37,46)(H2,27,28,29);1,5-7,10-12,15-17,20-21,34H,2-4H2,(H2,25,27,28);1,5-7,10-12,15-17,20-21,33H,2-4H2,(H,35,44)(H2,24,26,27)/t11-,12-,13?,16+,17?,18+,21-,22-,44?,45?;9-,10-,12?,13+,15+,16?,21-,22-,44?,45?;10-,11-,12?,15+,16+,17?,20-,21-,43?,44?;10-,11-,12?,15+,16+,17?,20-,21-,42?,43?/m1111/s1
• InChIKey: NHZFATNWPPNROV-VKQQVWCBSA-N
• XLogP: 1.85
• TPSA: 870.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 71
• Rotatable Bonds: 9
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2684.62
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	71

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 163949964?

The IUPAC name of CID 163949964 (CID 163949964) is not available.

What is the SMILES notation for CID 163949964?

The canonical SMILES for CID 163949964 is [B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@@H](F)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](OC)C2O1.

What is the InChIKey of CID 163949964?

The InChIKey is NHZFATNWPPNROV-VKQQVWCBSA-N. The full InChI is InChI=1S/C22H23B2FN8O10P2.C22H22BF3N8O9P2S.C21H21B2FN8O10P2.C21H22BFN8O10P2S/c1-37-18-17-12(41-22(18)32-7-30-14-9(32)2-27-3-10(14)34)5-39-44(23,35)42-16-11(4-38-45(24,36)43-17)40-21(13(16)25)33-8-31-15-19(26)28-6-29-20(15)33;1-32-6-31-18-11(20(32)35)8(24)2-33(18)21-13(26)16-9(40-21)3-38-44(23,36)42-15-10(4-39-45(37,46)43-16)41-22(12(15)25)34-7-30-14-17(27)28-5-29-19(14)34;22-43(35)38-4-11-17(15(34)21(40-11)31-6-29-13-8(31)1-26-2-9(13)33)42-44(23,36)37-3-10-16(41-43)12(24)20(39-10)32-7-30-14-18(25)27-5-28-19(14)32;22-42(34)36-3-10-16(12(23)20(38-10)31-7-29-14-18(24)26-5-27-19(14)31)41-43(35,44)37-4-11-17(40-42)15(33)21(39-11)30-6-28-13-8(30)1-25-2-9(13)32/h2,6-8,11-13,16-18,21-22H,3-5H2,1H3,(H2,26,28,29);2,5-7,9-10,12-13,15-16,21-22H,3-4H2,1H3,(H,37,46)(H2,27,28,29);1,5-7,10-12,15-17,20-21,34H,2-4H2,(H2,25,27,28);1,5-7,10-12,15-17,20-21,33H,2-4H2,(H,35,44)(H2,24,26,27)/t11-,12-,13?,16+,17?,18+,21-,22-,44?,45?;9-,10-,12?,13+,15+,16?,21-,22-,44?,45?;10-,11-,12?,15+,16+,17?,20-,21-,43?,44?;10-,11-,12?,15+,16+,17?,20-,21-,42?,43?/m1111/s1.

What are the key properties of CID 163949964?

CID 163949964 has a molecular weight of 2684.62 g/mol, XLogP of 1.85, 9 rotatable bonds, 8 hydrogen bond donors, and 71 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163949964 is sourced from PubChem (CID 163949964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).