CID 20747753

C18H18BN8O4PS — CID 20747753

IUPAC—
SMILES[B]PSOCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)C1N=[N+]=[N-]
InChIInChI=1S/C18H18BN8O4PS/c1-29-14-12(25-26-20)11(7-30-33-32-19)31-18(14)27-9-23-13-15(21-8-22-16(13)27)24-17(28)10-5-3-2-4-6-10/h2-6,8-9,11-12,14,18,32H,7H2,1H3,(H,21,22,24,28)
InChIKeySJCDZJCGSSEYIR-UHFFFAOYSA-N
MW484.25 g/mol
LogP3.01
Rot. Bonds9

About CID 20747753

CID 20747753 (PubChem CID 20747753) has the molecular formula C18H18BN8O4PS and a molecular weight of 484.25 g/mol.

Molecular Properties

Compound NameCID 20747753
PubChem CID20747753
Molecular FormulaC18H18BN8O4PS
Molecular Weight484.25 g/mol
Exact Mass484.10
IUPAC Name—
SMILES[B]PSOCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)C1N=[N+]=[N-]
InChIInChI=1S/C18H18BN8O4PS/c1-29-14-12(25-26-20)11(7-30-33-32-19)31-18(14)27-9-23-13-15(21-8-22-16(13)27)24-17(28)10-5-3-2-4-6-10/h2-6,8-9,11-12,14,18,32H,7H2,1H3,(H,21,22,24,28)
InChIKeySJCDZJCGSSEYIR-UHFFFAOYSA-N
XLogP3.01
TPSA149.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153293781
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 15870457
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
CID 11038066
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 166470250
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,4S,5R)-4-azido-2-(6-benzamidopurin-9-yl)-5-ethyloxolan-3-yl] acetate;N-[9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;9-[(2R,4S,5R)-4-azido-5-ethyl-3-methoxyoxolan-2-yl]-N-(2-tritioethyl)purin-6-amine;N-[9-[(2R,4S,5S)-5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-5-ethyl-3-methoxy-4-(2-tritioethylamino)oxolan-2-yl]purin-6-yl]benzamide
CID 161391457
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388

Frequently Asked Questions

What is the IUPAC name of CID 20747753?
The IUPAC name of CID 20747753 (CID 20747753) is not available.
What is the SMILES notation for CID 20747753?
The canonical SMILES for CID 20747753 is [B]PSOCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(OC)C1N=[N+]=[N-].
What is the InChIKey of CID 20747753?
The InChIKey is SJCDZJCGSSEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN8O4PS/c1-29-14-12(25-26-20)11(7-30-33-32-19)31-18(14)27-9-23-13-15(21-8-22-16(13)27)24-17(28)10-5-3-2-4-6-10/h2-6,8-9,11-12,14,18,32H,7H2,1H3,(H,21,22,24,28).
What are the key properties of CID 20747753?
CID 20747753 has a molecular weight of 484.25 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20747753 is sourced from PubChem (CID 20747753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).