CID 174195144

C53H56BF2N13O12P2S — CID 174195144

About CID 174195144

CID 174195144 (PubChem CID 174195144) has the molecular formula C53H56BF2N13O12P2S and a molecular weight of 1209.93 g/mol.

Molecular Properties

• Compound Name: CID 174195144
• PubChem CID: 174195144
• Molecular Formula: C53H56BF2N13O12P2S
• Molecular Weight: 1209.93 g/mol
• Exact Mass: 1209.34
• IUPAC Name: —
• SMILES: [B][P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCc2ccc(COCCOCCOCCn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C53H56BF2N13O12P2S/c1-2-40(70)66-23-33-7-3-4-8-34(33)46-43(35-9-5-6-10-37(35)66)64-65-69(46)17-18-73-19-20-74-21-22-75-24-31-11-13-32(14-12-31)27-84-83(72)77-26-39-47(41(55)52(79-39)68-30-63-45-49(58)60-28-61-51(45)68)80-82(54,71)76-25-38-48(81-83)42(56)53(78-38)67-29-62-44-36(57)15-16-59-50(44)67/h3-16,28-30,38-39,41-42,47-48,52-53H,2,17-27H2,1H3,(H2,57,59)(H2,58,60,61)/t38-,39-,41-,42-,47-,48-,52-,53-,82+,83+/m1/s1
• InChIKey: YQJFUMYBKZWLOK-ZPWCTCFCSA-N
• XLogP: 7.47
• TPSA: 294.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.93
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174195144?

The IUPAC name of CID 174195144 (CID 174195144) is not available.

What is the SMILES notation for CID 174195144?

The canonical SMILES for CID 174195144 is [B][P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCc2ccc(COCCOCCOCCn3nnc4c3-c3ccccc3CN(C(=O)CC)c3ccccc3-4)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of CID 174195144?

The InChIKey is YQJFUMYBKZWLOK-ZPWCTCFCSA-N. The full InChI is InChI=1S/C53H56BF2N13O12P2S/c1-2-40(70)66-23-33-7-3-4-8-34(33)46-43(35-9-5-6-10-37(35)66)64-65-69(46)17-18-73-19-20-74-21-22-75-24-31-11-13-32(14-12-31)27-84-83(72)77-26-39-47(41(55)52(79-39)68-30-63-45-49(58)60-28-61-51(45)68)80-82(54,71)76-25-38-48(81-83)42(56)53(78-38)67-29-62-44-36(57)15-16-59-50(44)67/h3-16,28-30,38-39,41-42,47-48,52-53H,2,17-27H2,1H3,(H2,57,59)(H2,58,60,61)/t38-,39-,41-,42-,47-,48-,52-,53-,82+,83+/m1/s1.

What are the key properties of CID 174195144?

CID 174195144 has a molecular weight of 1209.93 g/mol, XLogP of 7.47, 17 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174195144 is sourced from PubChem (CID 174195144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).