(2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid

C17H17N5O6 — CID 46874258

IUPAC(2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid
SMILESCOc1ccc(Nc2ncnc3c2ncn3C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H17N5O6/c1-27-9-4-2-8(3-5-9)21-14-10-15(19-6-18-14)22(7-20-10)16-12(24)11(23)13(28-16)17(25)26/h2-7,11-13,16,23-24H,1H3,(H,25,26)(H,18,19,21)/t11-,12+,13-,16?/m0/s1
InChIKeyOCCHDTZLVAQBNC-IVMGVGPUSA-N
MW387.35 g/mol
LogP0.28
Rot. Bonds5

About (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid

(2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid (PubChem CID 46874258) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid
PubChem CID46874258
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name(2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid
SMILESCOc1ccc(Nc2ncnc3c2ncn3C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H17N5O6/c1-27-9-4-2-8(3-5-9)21-14-10-15(19-6-18-14)22(7-20-10)16-12(24)11(23)13(28-16)17(25)26/h2-7,11-13,16,23-24H,1H3,(H,25,26)(H,18,19,21)/t11-,12+,13-,16?/m0/s1
InChIKeyOCCHDTZLVAQBNC-IVMGVGPUSA-N
XLogP0.28
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid (CID 46874258) is (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid is COc1ccc(Nc2ncnc3c2ncn3C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid?
The InChIKey is OCCHDTZLVAQBNC-IVMGVGPUSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-27-9-4-2-8(3-5-9)21-14-10-15(19-6-18-14)22(7-20-10)16-12(24)11(23)13(28-16)17(25)26/h2-7,11-13,16,23-24H,1H3,(H,25,26)(H,18,19,21)/t11-,12+,13-,16?/m0/s1.
What are the key properties of (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid?
(2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of 0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3,4-dihydroxy-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 46874258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).