4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid

C20H22N5O10P — CID 118713669

IUPAC4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22N5O10P/c26-13(5-6-14(27)28)24-11-3-1-10(2-4-11)15-16-19(22-8-21-15)25(9-23-16)20-18(30)17(29)12(35-20)7-34-36(31,32)33/h1-4,8-9,12,17-18,20,29-30H,5-7H2,(H,24,26)(H,27,28)(H2,31,32,33)/t12-,17-,18-,20-/m1/s1
InChIKeyBAJVBHHSOGSUFL-QBBVKUELSA-N
MW523.40 g/mol
LogP0.03
Rot. Bonds9

About 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid

4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid (PubChem CID 118713669) has the molecular formula C20H22N5O10P and a molecular weight of 523.40 g/mol. Its IUPAC name is 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid
PubChem CID118713669
Molecular FormulaC20H22N5O10P
Molecular Weight523.40 g/mol
Exact Mass523.11
IUPAC Name4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22N5O10P/c26-13(5-6-14(27)28)24-11-3-1-10(2-4-11)15-16-19(22-8-21-15)25(9-23-16)20-18(30)17(29)12(35-20)7-34-36(31,32)33/h1-4,8-9,12,17-18,20,29-30H,5-7H2,(H,24,26)(H,27,28)(H2,31,32,33)/t12-,17-,18-,20-/m1/s1
InChIKeyBAJVBHHSOGSUFL-QBBVKUELSA-N
XLogP0.03
TPSA226.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid (CID 118713669) is 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid?
The InChIKey is BAJVBHHSOGSUFL-QBBVKUELSA-N. The full InChI is InChI=1S/C20H22N5O10P/c26-13(5-6-14(27)28)24-11-3-1-10(2-4-11)15-16-19(22-8-21-15)25(9-23-16)20-18(30)17(29)12(35-20)7-34-36(31,32)33/h1-4,8-9,12,17-18,20,29-30H,5-7H2,(H,24,26)(H,27,28)(H2,31,32,33)/t12-,17-,18-,20-/m1/s1.
What are the key properties of 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid?
4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid has a molecular weight of 523.40 g/mol, XLogP of 0.03, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 118713669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).