CID 174144111

C34H47BN15O22P4 — CID 174144111

About CID 174144111

CID 174144111 (PubChem CID 174144111) has the molecular formula C34H47BN15O22P4 and a molecular weight of 1152.54 g/mol.

Molecular Properties

• Compound Name: CID 174144111
• PubChem CID: 174144111
• Molecular Formula: C34H47BN15O22P4
• Molecular Weight: 1152.54 g/mol
• Exact Mass: 1152.21
• IUPAC Name: —
• SMILES: [B-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H46BN15O22P4/c1-4-12-13(67-30(19(12)51)50-11-47(2)18-27(50)44-34(38)46-29(18)55)5-64-73(35,56)71-76(61,62)72-75(59,60)66-7-15-22(23(63-3)32(69-15)48-9-41-16-24(36)39-8-40-25(16)48)70-74(57,58)65-6-14-20(52)21(53)31(68-14)49-10-42-17-26(49)43-33(37)45-28(17)54/h8-15,19-23,30-32,51-53H,4-7H2,1-3H3,(H10-,36,37,38,39,40,43,44,45,46,54,55,57,58,59,60,61,62)/q-1/p+1/t12-,13-,14-,15-,19-,20-,21-,22-,23-,30-,31-,32-,73?/m1/s1
• InChIKey: DSNGXGIGLYVOAM-DHSNBPOSSA-O
• XLogP: -2.87
• TPSA: 521.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.54
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 174144111?

The IUPAC name of CID 174144111 (CID 174144111) is not available.

What is the SMILES notation for CID 174144111?

The canonical SMILES for CID 174144111 is [B-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of CID 174144111?

The InChIKey is DSNGXGIGLYVOAM-DHSNBPOSSA-O. The full InChI is InChI=1S/C34H46BN15O22P4/c1-4-12-13(67-30(19(12)51)50-11-47(2)18-27(50)44-34(38)46-29(18)55)5-64-73(35,56)71-76(61,62)72-75(59,60)66-7-15-22(23(63-3)32(69-15)48-9-41-16-24(36)39-8-40-25(16)48)70-74(57,58)65-6-14-20(52)21(53)31(68-14)49-10-42-17-26(49)43-33(37)45-28(17)54/h8-15,19-23,30-32,51-53H,4-7H2,1-3H3,(H10-,36,37,38,39,40,43,44,45,46,54,55,57,58,59,60,61,62)/q-1/p+1/t12-,13-,14-,15-,19-,20-,21-,22-,23-,30-,31-,32-,73?/m1/s1.

What are the key properties of CID 174144111?

CID 174144111 has a molecular weight of 1152.54 g/mol, XLogP of -2.87, 20 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174144111 is sourced from PubChem (CID 174144111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).