CID 159142914

C66H73B3FN27O34P6S — CID 159142914

About CID 159142914

CID 159142914 (PubChem CID 159142914) has the molecular formula C66H73B3FN27O34P6S and a molecular weight of 2057.81 g/mol.

Molecular Properties

• Compound Name: CID 159142914
• PubChem CID: 159142914
• Molecular Formula: C66H73B3FN27O34P6S
• Molecular Weight: 2057.81 g/mol
• Exact Mass: 2057.32
• IUPAC Name: —
• SMILES: [B][P@@]1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2O.[B][P@@]1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3OP(O)(=S)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2O.[B][P@]1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(F)C2OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2OC
• InChI: InChI=1S/C22H25BFN9O11P2.C22H24BN9O12P2.C22H24BN9O11P2S/c1-8-30-19-13(20(34)31-8)29-7-33(19)22-16-15(38-2)10(42-22)4-40-46(36,37)44-14-9(3-39-45(23,35)43-16)41-21(11(14)24)32-6-28-12-17(25)26-5-27-18(12)32;1-8-29-18-11(19(34)30-8)28-7-32(18)20-13-12(33)9(41-20)2-39-46(36,37)44-15-14-21(31-6-27-10-16(24)25-5-26-17(10)31)42-22(15,3-38-14)4-40-45(23,35)43-13;1-8-29-18-11(19(34)30-8)28-7-32(18)20-13-12(33)9(40-20)2-38-45(36,46)43-15-14-21(31-6-27-10-16(24)25-5-26-17(10)31)41-22(15,3-37-14)4-39-44(23,35)42-13/h5-7,9-11,14-16,21-22H,3-4H2,1-2H3,(H,36,37)(H2,25,26,27)(H,30,31,34);5-7,9,12-15,20-21,33H,2-4H2,1H3,(H,36,37)(H2,24,25,26)(H,29,30,34);5-7,9,12-15,20-21,33H,2-4H2,1H3,(H,36,46)(H2,24,25,26)(H,29,30,34)/t9?,10?,11?,14?,15?,16?,21?,22?,45-;9?,12?,13?,14?,15?,20?,21?,22?,45-;9?,12?,13?,14?,15?,20?,21?,22?,44-,45?/m011/s1
• InChIKey: HEEMOUKEEOIXSL-VWJRPDTLSA-N
• XLogP: -1.75
• TPSA: 779.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 56
• Rotatable Bonds: 7
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.81
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159142914?

The IUPAC name of CID 159142914 (CID 159142914) is not available.

What is the SMILES notation for CID 159142914?

The canonical SMILES for CID 159142914 is [B][P@@]1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2O.[B][P@@]1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3OP(O)(=S)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2O.[B][P@]1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(F)C2OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2OC.

What is the InChIKey of CID 159142914?

The InChIKey is HEEMOUKEEOIXSL-VWJRPDTLSA-N. The full InChI is InChI=1S/C22H25BFN9O11P2.C22H24BN9O12P2.C22H24BN9O11P2S/c1-8-30-19-13(20(34)31-8)29-7-33(19)22-16-15(38-2)10(42-22)4-40-46(36,37)44-14-9(3-39-45(23,35)43-16)41-21(11(14)24)32-6-28-12-17(25)26-5-27-18(12)32;1-8-29-18-11(19(34)30-8)28-7-32(18)20-13-12(33)9(41-20)2-39-46(36,37)44-15-14-21(31-6-27-10-16(24)25-5-26-17(10)31)42-22(15,3-38-14)4-40-45(23,35)43-13;1-8-29-18-11(19(34)30-8)28-7-32(18)20-13-12(33)9(40-20)2-38-45(36,46)43-15-14-21(31-6-27-10-16(24)25-5-26-17(10)31)41-22(15,3-37-14)4-39-44(23,35)42-13/h5-7,9-11,14-16,21-22H,3-4H2,1-2H3,(H,36,37)(H2,25,26,27)(H,30,31,34);5-7,9,12-15,20-21,33H,2-4H2,1H3,(H,36,37)(H2,24,25,26)(H,29,30,34);5-7,9,12-15,20-21,33H,2-4H2,1H3,(H,36,46)(H2,24,25,26)(H,29,30,34)/t9?,10?,11?,14?,15?,16?,21?,22?,45-;9?,12?,13?,14?,15?,20?,21?,22?,45-;9?,12?,13?,14?,15?,20?,21?,22?,44-,45?/m011/s1.

What are the key properties of CID 159142914?

CID 159142914 has a molecular weight of 2057.81 g/mol, XLogP of -1.75, 7 rotatable bonds, 11 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159142914 is sourced from PubChem (CID 159142914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).