CID 174118118

C22H24BN7O10P2S — CID 174118118

IUPAC—

SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ccccc54)[C@@H](O)C3O1)C2O

InChIInChI=1S/C22H24BN7O10P2S/c23-41(33)35-5-12-15(31)18(22(37-12)30-9-28-14-19(24)25-7-26-20(14)30)40-42(34,43)36-6-13-17(39-41)16(32)21(38-13)29-8-27-10-3-1-2-4-11(10)29/h1-4,7-9,12-13,15-18,21-22,31-32H,5-6H2,(H,34,43)(H2,24,25,26)/t12-,13-,15?,16+,17?,18+,21-,22-,41?,42?/m1/s1

InChIKeyZCJSBNICNNVWND-FTMFSMLKSA-N

MW651.30 g/mol

LogP0.29

Rot. Bonds2

About CID 174118118

CID 174118118 (PubChem CID 174118118) has the molecular formula C22H24BN7O10P2S and a molecular weight of 651.30 g/mol.

Molecular Properties

Compound Name	CID 174118118
PubChem CID	174118118
Molecular Formula	C22H24BN7O10P2S
Molecular Weight	651.30 g/mol
Exact Mass	651.09
IUPAC Name	—
SMILES	[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ccccc54)[C@@H](O)C3O1)C2O
InChI	InChI=1S/C22H24BN7O10P2S/c23-41(33)35-5-12-15(31)18(22(37-12)30-9-28-14-19(24)25-7-26-20(14)30)40-42(34,43)36-6-13-17(39-41)16(32)21(38-13)29-8-27-10-3-1-2-4-11(10)29/h1-4,7-9,12-13,15-18,21-22,31-32H,5-6H2,(H,34,43)(H2,24,25,26)/t12-,13-,15?,16+,17?,18+,21-,22-,41?,42?/m1/s1
InChIKey	ZCJSBNICNNVWND-FTMFSMLKSA-N
XLogP	0.29
TPSA	220.58 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	2
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.30
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 174118118?

The IUPAC name of CID 174118118 (CID 174118118) is not available.

What is the SMILES notation for CID 174118118?

The canonical SMILES for CID 174118118 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ccccc54)[C@@H](O)C3O1)C2O.

What is the InChIKey of CID 174118118?

The InChIKey is ZCJSBNICNNVWND-FTMFSMLKSA-N. The full InChI is InChI=1S/C22H24BN7O10P2S/c23-41(33)35-5-12-15(31)18(22(37-12)30-9-28-14-19(24)25-7-26-20(14)30)40-42(34,43)36-6-13-17(39-41)16(32)21(38-13)29-8-27-10-3-1-2-4-11(10)29/h1-4,7-9,12-13,15-18,21-22,31-32H,5-6H2,(H,34,43)(H2,24,25,26)/t12-,13-,15?,16+,17?,18+,21-,22-,41?,42?/m1/s1.

What are the key properties of CID 174118118?

CID 174118118 has a molecular weight of 651.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174118118 is sourced from PubChem (CID 174118118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).