1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid

C19H22N8O9 — CID 71503163

About 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid

1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid (PubChem CID 71503163) has the molecular formula C19H22N8O9 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid
• PubChem CID: 71503163
• Molecular Formula: C19H22N8O9
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.15
• IUPAC Name: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid
• SMILES: CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C15H18N8O5.C4H4O4/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;5-3(6)1-2-4(7)8/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,9-,10-,14-;/m1./s1
• InChIKey: MEPUKWLAVNNHKR-NWNIUKHTSA-N
• XLogP: -2.72
• TPSA: 261.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid?

The IUPAC name of 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid (CID 71503163) is 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid.

What is the SMILES notation for 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid?

The canonical SMILES for 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid is CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid?

The InChIKey is MEPUKWLAVNNHKR-NWNIUKHTSA-N. The full InChI is InChI=1S/C15H18N8O5.C4H4O4/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;5-3(6)1-2-4(7)8/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,9-,10-,14-;/m1./s1.

What are the key properties of 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid?

1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 506.43 g/mol, XLogP of -2.72, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 71503163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).