CID 163880051

C90H100B4N36O40P8S4 — CID 163880051

About CID 163880051

CID 163880051 (PubChem CID 163880051) has the molecular formula C90H100B4N36O40P8S4 and a molecular weight of 2745.31 g/mol.

Molecular Properties

• Compound Name: CID 163880051
• PubChem CID: 163880051
• Molecular Formula: C90H100B4N36O40P8S4
• Molecular Weight: 2745.31 g/mol
• Exact Mass: 2744.41
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1
• InChI: InChI=1S/2C23H26BN9O10P2S.2C22H24BN9O10P2S/c1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-45(35,46)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-44(24,34)42-14;1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-44(24,34)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-45(35,46)42-14;23-43(34)38-5-22-4-36-15(21(40-22)32-8-30-12-17(25)27-6-28-19(12)32)16(22)42-44(35,45)37-3-10-14(41-43)13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31;23-43(34)37-3-10-14(13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)32-8-30-12-17(25)27-6-28-19(12)32/h2*2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);2*1-2,6-8,10,13-16,20-21,33H,3-5H2,(H2,24,26)(H,35,45)(H2,25,27,28)/t2*11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;2*10-,13+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1
• InChIKey: GSOLGUYZEPNCNN-CAECLIQXSA-N
• XLogP: 0.81
• TPSA: 968.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 76
• Rotatable Bonds: 10
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.31
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	76

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 163880051?

The IUPAC name of CID 163880051 (CID 163880051) is not available.

What is the SMILES notation for CID 163880051?

The canonical SMILES for CID 163880051 is [B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.

What is the InChIKey of CID 163880051?

The InChIKey is GSOLGUYZEPNCNN-CAECLIQXSA-N. The full InChI is InChI=1S/2C23H26BN9O10P2S.2C22H24BN9O10P2S/c1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-45(35,46)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-44(24,34)42-14;1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-44(24,34)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-45(35,46)42-14;23-43(34)38-5-22-4-36-15(21(40-22)32-8-30-12-17(25)27-6-28-19(12)32)16(22)42-44(35,45)37-3-10-14(41-43)13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31;23-43(34)37-3-10-14(13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)32-8-30-12-17(25)27-6-28-19(12)32/h2*2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);2*1-2,6-8,10,13-16,20-21,33H,3-5H2,(H2,24,26)(H,35,45)(H2,25,27,28)/t2*11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;2*10-,13+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1.

What are the key properties of CID 163880051?

CID 163880051 has a molecular weight of 2745.31 g/mol, XLogP of 0.81, 10 rotatable bonds, 14 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163880051 is sourced from PubChem (CID 163880051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).