N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide

C20H23N7O6 — CID 57340157

IUPACN'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide
SMILESCCNC(=O)C(=O)Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H23N7O6/c1-2-21-17(31)18(32)26-20-24-15(23-10-6-4-3-5-7-10)12-16(25-20)27(9-22-12)19-14(30)13(29)11(8-28)33-19/h3-7,9,11,13-14,19,28-30H,2,8H2,1H3,(H,21,31)(H2,23,24,25,26,32)/t11-,13-,14-,19-/m1/s1
InChIKeyZLZSAUQLHYWSOL-HLFSEMCJSA-N
MW457.45 g/mol
LogP-0.74
Rot. Bonds6

About N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide

N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide (PubChem CID 57340157) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide.

Molecular Properties

Compound NameN'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide
PubChem CID57340157
Molecular FormulaC20H23N7O6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC NameN'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide
SMILESCCNC(=O)C(=O)Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H23N7O6/c1-2-21-17(31)18(32)26-20-24-15(23-10-6-4-3-5-7-10)12-16(25-20)27(9-22-12)19-14(30)13(29)11(8-28)33-19/h3-7,9,11,13-14,19,28-30H,2,8H2,1H3,(H,21,31)(H2,23,24,25,26,32)/t11-,13-,14-,19-/m1/s1
InChIKeyZLZSAUQLHYWSOL-HLFSEMCJSA-N
XLogP-0.74
TPSA183.75 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.45
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide?
The IUPAC name of N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide (CID 57340157) is N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide.
What is the SMILES notation for N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide?
The canonical SMILES for N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide is CCNC(=O)C(=O)Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide?
The InChIKey is ZLZSAUQLHYWSOL-HLFSEMCJSA-N. The full InChI is InChI=1S/C20H23N7O6/c1-2-21-17(31)18(32)26-20-24-15(23-10-6-4-3-5-7-10)12-16(25-20)27(9-22-12)19-14(30)13(29)11(8-28)33-19/h3-7,9,11,13-14,19,28-30H,2,8H2,1H3,(H,21,31)(H2,23,24,25,26,32)/t11-,13-,14-,19-/m1/s1.
What are the key properties of N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide?
N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide has a molecular weight of 457.45 g/mol, XLogP of -0.74, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide is sourced from PubChem (CID 57340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).