CID 157359307

C22H24BN9O12P2 — CID 157359307

About CID 157359307

CID 157359307 (PubChem CID 157359307) has the molecular formula C22H24BN9O12P2 and a molecular weight of 679.24 g/mol.

Molecular Properties

• Compound Name: CID 157359307
• PubChem CID: 157359307
• Molecular Formula: C22H24BN9O12P2
• Molecular Weight: 679.24 g/mol
• Exact Mass: 679.11
• 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
• InChI: InChI=1S/C22H24BN9O12P2/c1-8-29-18-11(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/h5-7,9,12-15,20-21,33H,2-4H2,1H3,(H,36,37)(H2,24,25,26)(H,29,30,34)/t9?,12?,13?,14?,15?,20?,21?,22?,45-/m1/s1
• InChIKey: DJAIEYSUDFKHNX-OVVOHCCLSA-N
• XLogP: -1.03
• TPSA: 272.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 157359307?

The IUPAC name of CID 157359307 (CID 157359307) is not available.

What is the SMILES notation for CID 157359307?

The canonical SMILES for CID 157359307 is [B][P@@]1(=O)OCC23COC(C(n4cnc5c(N)ncnc54)O2)C3OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(C)nc43)C(O1)C2O.

What is the InChIKey of CID 157359307?

The InChIKey is DJAIEYSUDFKHNX-OVVOHCCLSA-N. The full InChI is InChI=1S/C22H24BN9O12P2/c1-8-29-18-11(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/h5-7,9,12-15,20-21,33H,2-4H2,1H3,(H,36,37)(H2,24,25,26)(H,29,30,34)/t9?,12?,13?,14?,15?,20?,21?,22?,45-/m1/s1.

What are the key properties of CID 157359307?

CID 157359307 has a molecular weight of 679.24 g/mol, XLogP of -1.03, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157359307 is sourced from PubChem (CID 157359307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).