CID 163765174

C68H69B4F7N22O29P6S2 — CID 163765174

About CID 163765174

CID 163765174 (PubChem CID 163765174) has the molecular formula C68H69B4F7N22O29P6S2 and a molecular weight of 2084.64 g/mol.

Molecular Properties

• Compound Name: CID 163765174
• PubChem CID: 163765174
• Molecular Formula: C68H69B4F7N22O29P6S2
• Molecular Weight: 2084.64 g/mol
• Exact Mass: 2084.27
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@@H](OC)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](n3cc(F)c4c3N=CCC4=O)[C@@H](OC)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([B])(=O)OC[C@H]2O[C@@H](n3cc(F)c4c3N=CCC4=O)[C@@H](F)C2O1
• InChI: InChI=1S/C23H25BF2N8O10P2S.C23H24BF2N7O10P2S.C22H20B2F3N7O9P2/c1-32-7-31-19-12(21(32)35)9(25)3-33(19)23-17(38-2)16-11(42-23)4-39-45(24,36)43-15-10(5-40-46(37,47)44-16)41-22(13(15)26)34-8-30-14-18(27)28-6-29-20(14)34;1-37-18-17-12(41-23(18)32-4-9(25)13-10(34)2-3-28-20(13)32)5-38-44(24,35)42-16-11(6-39-45(36,46)43-17)40-22(14(16)26)33-8-31-15-19(27)29-7-30-21(15)33;23-44(36)39-5-11-17(14(27)22(41-11)34-7-32-15-18(28)30-6-31-20(15)34)43-45(24,37)38-4-10-16(42-44)13(26)21(40-10)33-3-8(25)12-9(35)1-2-29-19(12)33/h3,6-8,10-11,13,15-17,22-23H,4-5H2,1-2H3,(H,37,47)(H2,27,28,29);3-4,7-8,11-12,14,16-18,22-23H,2,5-6H2,1H3,(H,36,46)(H2,27,29,30);2-3,6-7,10-11,13-14,16-17,21-22H,1,4-5H2,(H2,28,30,31)/t10-,11-,13?,15+,16?,17+,22-,23-,45?,46?;11-,12-,14?,16+,17?,18+,22-,23-,44?,45?;10-,11-,13+,14?,16?,17+,21-,22-,44?,45?/m111/s1
• InChIKey: DZFFSVWGFJTEIN-FHBHZEGTSA-N
• XLogP: 5.55
• TPSA: 607.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 51
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	51

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 163765174?

The IUPAC name of CID 163765174 (CID 163765174) is not available.

What is the SMILES notation for CID 163765174?

The canonical SMILES for CID 163765174 is [B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@@H](OC)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](n3cc(F)c4c3N=CCC4=O)[C@@H](OC)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([B])(=O)OC[C@H]2O[C@@H](n3cc(F)c4c3N=CCC4=O)[C@@H](F)C2O1.

What is the InChIKey of CID 163765174?

The InChIKey is DZFFSVWGFJTEIN-FHBHZEGTSA-N. The full InChI is InChI=1S/C23H25BF2N8O10P2S.C23H24BF2N7O10P2S.C22H20B2F3N7O9P2/c1-32-7-31-19-12(21(32)35)9(25)3-33(19)23-17(38-2)16-11(42-23)4-39-45(24,36)43-15-10(5-40-46(37,47)44-16)41-22(13(15)26)34-8-30-14-18(27)28-6-29-20(14)34;1-37-18-17-12(41-23(18)32-4-9(25)13-10(34)2-3-28-20(13)32)5-38-44(24,35)42-16-11(6-39-45(36,46)43-17)40-22(14(16)26)33-8-31-15-19(27)29-7-30-21(15)33;23-44(36)39-5-11-17(14(27)22(41-11)34-7-32-15-18(28)30-6-31-20(15)34)43-45(24,37)38-4-10-16(42-44)13(26)21(40-10)33-3-8(25)12-9(35)1-2-29-19(12)33/h3,6-8,10-11,13,15-17,22-23H,4-5H2,1-2H3,(H,37,47)(H2,27,28,29);3-4,7-8,11-12,14,16-18,22-23H,2,5-6H2,1H3,(H,36,46)(H2,27,29,30);2-3,6-7,10-11,13-14,16-17,21-22H,1,4-5H2,(H2,28,30,31)/t10-,11-,13?,15+,16?,17+,22-,23-,45?,46?;11-,12-,14?,16+,17?,18+,22-,23-,44?,45?;10-,11-,13+,14?,16?,17+,21-,22-,44?,45?/m111/s1.

What are the key properties of CID 163765174?

CID 163765174 has a molecular weight of 2084.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163765174 is sourced from PubChem (CID 163765174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).