CID 123831791

C21H27N4O4- — CID 123831791

IUPAC—
SMILES[CH2-]c1ccc(Cn2c(OCCCC)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C21H27N4O4/c1-4-5-13-29-20-22-18-17(25(20)14-16-9-7-15(2)8-10-16)19(27)24(11-6-12-26)21(28)23(18)3/h7-10,26H,2,4-6,11-14H2,1,3H3/q-1
InChIKeyMYLIDHYDRNGFDZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.69
Rot. Bonds9

About CID 123831791

CID 123831791 (PubChem CID 123831791) has the molecular formula C21H27N4O4- and a molecular weight of 399.47 g/mol.

Molecular Properties

Compound NameCID 123831791
PubChem CID123831791
Molecular FormulaC21H27N4O4-
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name—
SMILES[CH2-]c1ccc(Cn2c(OCCCC)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C21H27N4O4/c1-4-5-13-29-20-22-18-17(25(20)14-16-9-7-15(2)8-10-16)19(27)24(11-6-12-26)21(28)23(18)3/h7-10,26H,2,4-6,11-14H2,1,3H3/q-1
InChIKeyMYLIDHYDRNGFDZ-UHFFFAOYSA-N
XLogP1.69
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403364
7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
CID 129112851

Frequently Asked Questions

What is the IUPAC name of CID 123831791?
The IUPAC name of CID 123831791 (CID 123831791) is not available.
What is the SMILES notation for CID 123831791?
The canonical SMILES for CID 123831791 is [CH2-]c1ccc(Cn2c(OCCCC)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.
What is the InChIKey of CID 123831791?
The InChIKey is MYLIDHYDRNGFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O4/c1-4-5-13-29-20-22-18-17(25(20)14-16-9-7-15(2)8-10-16)19(27)24(11-6-12-26)21(28)23(18)3/h7-10,26H,2,4-6,11-14H2,1,3H3/q-1.
What are the key properties of CID 123831791?
CID 123831791 has a molecular weight of 399.47 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123831791 is sourced from PubChem (CID 123831791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).