CID 163660336

C92H100B6F2N36O36P8S2 — CID 163660336

About CID 163660336

CID 163660336 (PubChem CID 163660336) has the molecular formula C92H100B6F2N36O36P8S2 and a molecular weight of 2700.82 g/mol.

Molecular Properties

• Compound Name: CID 163660336
• PubChem CID: 163660336
• Molecular Formula: C92H100B6F2N36O36P8S2
• Molecular Weight: 2700.82 g/mol
• Exact Mass: 2700.50
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2O1.[B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.[B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
• InChI: InChI=1S/C24H27BFN9O8P2S.C23H25B2N9O10P2.C23H25BFN9O8P2S.C22H23B2N9O10P2/c1-10-11-5-39-44(25,36)42-19-13(41-24(14(19)26)35-9-33-16-21(28)30-7-31-23(16)35)6-40-45(37,46)43-18(11)20(38-2)17(10)34-8-32-15-12(27)3-4-29-22(15)34;1-37-15-14-11(41-21(15)33-8-31-12-10(26)2-3-28-19(12)33)4-39-45(24,35)44-17-16-22(34-9-32-13-18(27)29-7-30-20(13)34)42-23(17,5-38-16)6-40-46(25,36)43-14;1-9-10-4-38-43(24,36)41-19-12(40-23(13(19)25)34-8-32-15-20(27)29-6-30-22(15)34)5-39-44(37,45)42-18(10)17(35)16(9)33-7-31-14-11(26)2-3-28-21(14)33;23-44(35)38-3-10-14(13(34)20(40-10)32-7-30-11-9(25)1-2-27-18(11)32)42-45(24,36)39-5-22-4-37-15(16(22)43-44)21(41-22)33-8-31-12-17(26)28-6-29-19(12)33/h3-4,7-9,11,13-14,17-20,24H,1,5-6H2,2H3,(H2,27,29)(H,37,46)(H2,28,30,31);2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,26,28)(H2,27,29,30);2-3,6-8,10,12-13,16-19,23,35H,1,4-5H2,(H2,26,28)(H,37,45)(H2,27,29,30);1-2,6-8,10,13-16,20-21,34H,3-5H2,(H2,25,27)(H2,26,28,29)/t11-,13+,14?,17+,18?,19-,20+,24+,44?,45?;11-,14?,15+,16?,17-,21-,22-,23-,45?,46?;10-,12+,13?,16+,17+,18?,19-,23+,43?,44?;10-,13+,14?,15?,16-,20-,21-,22-,44?,45?/m0101/s1
• InChIKey: IYJTWZMEHPAVOO-GZRVISISSA-N
• XLogP: 3.73
• TPSA: 925.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 72
• Rotatable Bonds: 10
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2700.82
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	72

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 163660336?

The IUPAC name of CID 163660336 (CID 163660336) is not available.

What is the SMILES notation for CID 163660336?

The canonical SMILES for CID 163660336 is [B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2O1.[B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.[B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.

What is the InChIKey of CID 163660336?

The InChIKey is IYJTWZMEHPAVOO-GZRVISISSA-N. The full InChI is InChI=1S/C24H27BFN9O8P2S.C23H25B2N9O10P2.C23H25BFN9O8P2S.C22H23B2N9O10P2/c1-10-11-5-39-44(25,36)42-19-13(41-24(14(19)26)35-9-33-16-21(28)30-7-31-23(16)35)6-40-45(37,46)43-18(11)20(38-2)17(10)34-8-32-15-12(27)3-4-29-22(15)34;1-37-15-14-11(41-21(15)33-8-31-12-10(26)2-3-28-19(12)33)4-39-45(24,35)44-17-16-22(34-9-32-13-18(27)29-7-30-20(13)34)42-23(17,5-38-16)6-40-46(25,36)43-14;1-9-10-4-38-43(24,36)41-19-12(40-23(13(19)25)34-8-32-15-20(27)29-6-30-22(15)34)5-39-44(37,45)42-18(10)17(35)16(9)33-7-31-14-11(26)2-3-28-21(14)33;23-44(35)38-3-10-14(13(34)20(40-10)32-7-30-11-9(25)1-2-27-18(11)32)42-45(24,36)39-5-22-4-37-15(16(22)43-44)21(41-22)33-8-31-12-17(26)28-6-29-19(12)33/h3-4,7-9,11,13-14,17-20,24H,1,5-6H2,2H3,(H2,27,29)(H,37,46)(H2,28,30,31);2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,26,28)(H2,27,29,30);2-3,6-8,10,12-13,16-19,23,35H,1,4-5H2,(H2,26,28)(H,37,45)(H2,27,29,30);1-2,6-8,10,13-16,20-21,34H,3-5H2,(H2,25,27)(H2,26,28,29)/t11-,13+,14?,17+,18?,19-,20+,24+,44?,45?;11-,14?,15+,16?,17-,21-,22-,23-,45?,46?;10-,12+,13?,16+,17+,18?,19-,23+,43?,44?;10-,13+,14?,15?,16-,20-,21-,22-,44?,45?/m0101/s1.

What are the key properties of CID 163660336?

CID 163660336 has a molecular weight of 2700.82 g/mol, XLogP of 3.73, 10 rotatable bonds, 12 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163660336 is sourced from PubChem (CID 163660336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).