CID 174118116

C22H23BN8O11P2S — CID 174118116

IUPAC—

SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4ccccc43)[C@@H](O)C2OP(=O)(N=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)C2O

InChIInChI=1S/C22H23BN8O11P2S/c23-43(35)37-6-12-16(15(33)20(40-12)30-7-25-9-3-1-2-4-10(9)30)42-44(36,29-45)38-5-11-14(32)17(41-43)21(39-11)31-8-26-13-18(31)27-22(24)28-19(13)34/h1-4,7-8,11-12,14-17,20-21,32-33H,5-6H2,(H3,24,27,28,34)/t11-,12-,14?,15+,16?,17+,20-,21-,43?,44?/m1/s1

InChIKeyZOLOHQUHCWNMCE-GKWCGTQFSA-N

MW680.30 g/mol

LogP0.20

Rot. Bonds3

About CID 174118116

CID 174118116 (PubChem CID 174118116) has the molecular formula C22H23BN8O11P2S and a molecular weight of 680.30 g/mol.

Molecular Properties

Compound Name	CID 174118116
PubChem CID	174118116
Molecular Formula	C22H23BN8O11P2S
Molecular Weight	680.30 g/mol
Exact Mass	680.08
IUPAC Name	—
SMILES	[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4ccccc43)[C@@H](O)C2OP(=O)(N=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)C2O
InChI	InChI=1S/C22H23BN8O11P2S/c23-43(35)37-6-12-16(15(33)20(40-12)30-7-25-9-3-1-2-4-10(9)30)42-44(36,29-45)38-5-11-14(32)17(41-43)21(39-11)31-8-26-13-18(31)27-22(24)28-19(13)34/h1-4,7-8,11-12,14-17,20-21,32-33H,5-6H2,(H3,24,27,28,34)/t11-,12-,14?,15+,16?,17+,20-,21-,43?,44?/m1/s1
InChIKey	ZOLOHQUHCWNMCE-GKWCGTQFSA-N
XLogP	0.20
TPSA	249.75 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	3
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.30
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174118116?

The IUPAC name of CID 174118116 (CID 174118116) is not available.

What is the SMILES notation for CID 174118116?

The canonical SMILES for CID 174118116 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4ccccc43)[C@@H](O)C2OP(=O)(N=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)C2O.

What is the InChIKey of CID 174118116?

The InChIKey is ZOLOHQUHCWNMCE-GKWCGTQFSA-N. The full InChI is InChI=1S/C22H23BN8O11P2S/c23-43(35)37-6-12-16(15(33)20(40-12)30-7-25-9-3-1-2-4-10(9)30)42-44(36,29-45)38-5-11-14(32)17(41-43)21(39-11)31-8-26-13-18(31)27-22(24)28-19(13)34/h1-4,7-8,11-12,14-17,20-21,32-33H,5-6H2,(H3,24,27,28,34)/t11-,12-,14?,15+,16?,17+,20-,21-,43?,44?/m1/s1.

What are the key properties of CID 174118116?

CID 174118116 has a molecular weight of 680.30 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174118116 is sourced from PubChem (CID 174118116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).