CID 70453231

C17H15N5NaO4 — CID 70453231

IUPAC—
SMILESCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O.[Na]
InChIInChI=1S/C17H15N5O4.Na/c1-19-14-13(15(25)20(2)17(19)26)22-12(24)8-11(23)21(16(22)18-14)9-10-6-4-3-5-7-10;/h3-8,23H,9H2,1-2H3;
InChIKeyKZSCPXJNDGDDNJ-UHFFFAOYSA-N
MW376.33 g/mol
LogP-0.58
Rot. Bonds2

About CID 70453231

CID 70453231 (PubChem CID 70453231) has the molecular formula C17H15N5NaO4 and a molecular weight of 376.33 g/mol.

Molecular Properties

Compound NameCID 70453231
PubChem CID70453231
Molecular FormulaC17H15N5NaO4
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name—
SMILESCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O.[Na]
InChIInChI=1S/C17H15N5O4.Na/c1-19-14-13(15(25)20(2)17(19)26)22-12(24)8-11(23)21(16(22)18-14)9-10-6-4-3-5-7-10;/h3-8,23H,9H2,1-2H3;
InChIKeyKZSCPXJNDGDDNJ-UHFFFAOYSA-N
XLogP-0.58
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride
CID 173411318
ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate
CID 135598726
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713

Frequently Asked Questions

What is the IUPAC name of CID 70453231?
The IUPAC name of CID 70453231 (CID 70453231) is not available.
What is the SMILES notation for CID 70453231?
The canonical SMILES for CID 70453231 is Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O.[Na].
What is the InChIKey of CID 70453231?
The InChIKey is KZSCPXJNDGDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4.Na/c1-19-14-13(15(25)20(2)17(19)26)22-12(24)8-11(23)21(16(22)18-14)9-10-6-4-3-5-7-10;/h3-8,23H,9H2,1-2H3;.
What are the key properties of CID 70453231?
CID 70453231 has a molecular weight of 376.33 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70453231 is sourced from PubChem (CID 70453231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).