CID 158453119

C84H98BF3N42O39P4S6 — CID 158453119

About CID 158453119

CID 158453119 (PubChem CID 158453119) has the molecular formula C84H98BF3N42O39P4S6 and a molecular weight of 2704.07 g/mol.

Molecular Properties

• Compound Name: CID 158453119
• PubChem CID: 158453119
• Molecular Formula: C84H98BF3N42O39P4S6
• Molecular Weight: 2704.07 g/mol
• Exact Mass: 2702.43
• IUPAC Name: —
• SMILES: Cc1nc2c(ncn2C2OC3COP(O)(=S)OC4CC(n5cnc6c(N)ncnc65)OC4CNS(=O)(=O)OC2C3CO)c(=O)[nH]1.Cc1nc2c(nnn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Cc1nc2c(nnn2C2OC3COP(=O)(S)OC4C(CNS(=O)(=O)OC2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.[B]P1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(OS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2CO
• InChI: InChI=1S/C22H25BFN10O10PS.C22H27N10O10PS2.C20H23FN11O10PS.C20H23FN11O9PS2/c1-8-31-19-14(20(36)32-8)29-7-34(19)22-15-9(3-35)11(42-22)4-40-45(23,37)43-16-10(2-30-46(38,39)44-15)41-21(12(16)24)33-6-28-13-17(25)26-5-27-18(13)33;1-9-29-20-16(21(34)30-9)27-8-32(20)22-17-10(4-33)13(40-22)5-38-43(35,44)41-11-2-14(39-12(11)3-28-45(36,37)42-17)31-7-26-15-18(23)24-6-25-19(15)31;1-7-27-17-13(18(33)28-7)29-30-32(17)19-9-2-8(39-19)4-38-43(34,35)41-14-10(3-26-44(36,37)42-9)40-20(11(14)21)31-6-25-12-15(22)23-5-24-16(12)31;1-7-27-17-13(18(33)28-7)29-30-32(17)19-9-2-8(38-19)4-37-42(34,43)40-14-10(3-26-44(35,36)41-9)39-20(11(14)21)31-6-25-12-15(22)23-5-24-16(12)31/h5-7,9-12,15-16,21-22,30,35H,2-4H2,1H3,(H2,25,26,27)(H,31,32,36);6-8,10-14,17,22,28,33H,2-5H2,1H3,(H,35,44)(H2,23,24,25)(H,29,30,34);5-6,8-11,14,19-20,26H,2-4H2,1H3,(H,34,35)(H2,22,23,24)(H,27,28,33);5-6,8-11,14,19-20,26H,2-4H2,1H3,(H,34,43)(H2,22,23,24)(H,27,28,33)
• InChIKey: ZYIGLSJJEIPVDG-UHFFFAOYSA-N
• XLogP: -5.06
• TPSA: 1059.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 72
• Rotatable Bonds: 10
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2704.07
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	72

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 158453119?

The IUPAC name of CID 158453119 (CID 158453119) is not available.

What is the SMILES notation for CID 158453119?

The canonical SMILES for CID 158453119 is Cc1nc2c(ncn2C2OC3COP(O)(=S)OC4CC(n5cnc6c(N)ncnc65)OC4CNS(=O)(=O)OC2C3CO)c(=O)[nH]1.Cc1nc2c(nnn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Cc1nc2c(nnn2C2OC3COP(=O)(S)OC4C(CNS(=O)(=O)OC2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.[B]P1(=O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(OS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2CO.

What is the InChIKey of CID 158453119?

The InChIKey is ZYIGLSJJEIPVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BFN10O10PS.C22H27N10O10PS2.C20H23FN11O10PS.C20H23FN11O9PS2/c1-8-31-19-14(20(36)32-8)29-7-34(19)22-15-9(3-35)11(42-22)4-40-45(23,37)43-16-10(2-30-46(38,39)44-15)41-21(12(16)24)33-6-28-13-17(25)26-5-27-18(13)33;1-9-29-20-16(21(34)30-9)27-8-32(20)22-17-10(4-33)13(40-22)5-38-43(35,44)41-11-2-14(39-12(11)3-28-45(36,37)42-17)31-7-26-15-18(23)24-6-25-19(15)31;1-7-27-17-13(18(33)28-7)29-30-32(17)19-9-2-8(39-19)4-38-43(34,35)41-14-10(3-26-44(36,37)42-9)40-20(11(14)21)31-6-25-12-15(22)23-5-24-16(12)31;1-7-27-17-13(18(33)28-7)29-30-32(17)19-9-2-8(38-19)4-37-42(34,43)40-14-10(3-26-44(35,36)41-9)39-20(11(14)21)31-6-25-12-15(22)23-5-24-16(12)31/h5-7,9-12,15-16,21-22,30,35H,2-4H2,1H3,(H2,25,26,27)(H,31,32,36);6-8,10-14,17,22,28,33H,2-5H2,1H3,(H,35,44)(H2,23,24,25)(H,29,30,34);5-6,8-11,14,19-20,26H,2-4H2,1H3,(H,34,35)(H2,22,23,24)(H,27,28,33);5-6,8-11,14,19-20,26H,2-4H2,1H3,(H,34,43)(H2,22,23,24)(H,27,28,33).

What are the key properties of CID 158453119?

CID 158453119 has a molecular weight of 2704.07 g/mol, XLogP of -5.06, 10 rotatable bonds, 17 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158453119 is sourced from PubChem (CID 158453119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).