CID 123377668

C31H49B3N3O17P3S2 — CID 123377668

IUPAC—
SMILES[B][C@H]1CC(OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])CC2OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])CC2OP(=O)(OCCCSSCCCOC)OCC[N+]#[C-])[C@@H](CO)O1
InChIInChI=1S/C31H49B3N3O17P3S2/c1-35-7-12-44-55(39,43-11-6-16-59-58-15-5-10-42-4)53-24-18-30(33)50-27(24)21-48-57(41,46-14-9-37-3)54-25-19-31(34)51-28(25)22-47-56(40,45-13-8-36-2)52-23-17-29(32)49-26(23)20-38/h23-31,38H,5-22H2,4H3/t23?,24?,25?,26-,27-,28-,29-,30-,31-,55?,56?,57?/m1/s1
InChIKeyIEKDVBDMAJKSMQ-ZUJXVOQFSA-N
MW925.23 g/mol
LogP3.97
Rot. Bonds32

About CID 123377668

CID 123377668 (PubChem CID 123377668) has the molecular formula C31H49B3N3O17P3S2 and a molecular weight of 925.23 g/mol.

Molecular Properties

Compound NameCID 123377668
PubChem CID123377668
Molecular FormulaC31H49B3N3O17P3S2
Molecular Weight925.23 g/mol
Exact Mass925.20
IUPAC Name—
SMILES[B][C@H]1CC(OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])CC2OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])CC2OP(=O)(OCCCSSCCCOC)OCC[N+]#[C-])[C@@H](CO)O1
InChIInChI=1S/C31H49B3N3O17P3S2/c1-35-7-12-44-55(39,43-11-6-16-59-58-15-5-10-42-4)53-24-18-30(33)50-27(24)21-48-57(41,46-14-9-37-3)54-25-19-31(34)51-28(25)22-47-56(40,45-13-8-36-2)52-23-17-29(32)49-26(23)20-38/h23-31,38H,5-22H2,4H3/t23?,24?,25?,26-,27-,28-,29-,30-,31-,55?,56?,57?/m1/s1
InChIKeyIEKDVBDMAJKSMQ-ZUJXVOQFSA-N
XLogP3.97
TPSA204.51 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 123377668 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 140751743
CID 140751743
(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate
CID 158467306
CID 166590049
CID 166590049
CID 159546085
CID 159546085
CID 88941325
CID 88941325
CID 153446261
CID 153446261
CID 90304851
CID 90304851
CID 147040657
CID 147040657
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate
CID 140909325
CID 58593490
CID 58593490
CID 21020100
CID 21020100
CID 158919548
CID 158919548

Frequently Asked Questions

What is the IUPAC name of CID 123377668?
The IUPAC name of CID 123377668 (CID 123377668) is not available.
What is the SMILES notation for CID 123377668?
The canonical SMILES for CID 123377668 is [B][C@H]1CC(OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])CC2OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])CC2OP(=O)(OCCCSSCCCOC)OCC[N+]#[C-])[C@@H](CO)O1.
What is the InChIKey of CID 123377668?
The InChIKey is IEKDVBDMAJKSMQ-ZUJXVOQFSA-N. The full InChI is InChI=1S/C31H49B3N3O17P3S2/c1-35-7-12-44-55(39,43-11-6-16-59-58-15-5-10-42-4)53-24-18-30(33)50-27(24)21-48-57(41,46-14-9-37-3)54-25-19-31(34)51-28(25)22-47-56(40,45-13-8-36-2)52-23-17-29(32)49-26(23)20-38/h23-31,38H,5-22H2,4H3/t23?,24?,25?,26-,27-,28-,29-,30-,31-,55?,56?,57?/m1/s1.
What are the key properties of CID 123377668?
CID 123377668 has a molecular weight of 925.23 g/mol, XLogP of 3.97, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123377668 is sourced from PubChem (CID 123377668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).