(E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide

C25H29N9O5S — CID 137470754

About (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide

(E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide (PubChem CID 137470754) has the molecular formula C25H29N9O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide
• PubChem CID: 137470754
• Molecular Formula: C25H29N9O5S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.20
• IUPAC Name: (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide
• SMILES: NCc1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](CNS(=O)(=O)/C=C/c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)cc1
• InChI: InChI=1S/C25H29N9O5S/c26-11-14-5-7-16(8-6-14)31-25-32-22(28)19-23(33-25)34(13-29-19)24-21(36)20(35)18(39-24)12-30-40(37,38)10-9-15-3-1-2-4-17(15)27/h1-10,13,18,20-21,24,30,35-36H,11-12,26-27H2,(H3,28,31,32,33)/b10-9+/t18-,20-,21-,24-/m1/s1
• InChIKey: DFPITGIEFNZUFI-YSKCLZGSSA-N
• XLogP: 0.40
• TPSA: 229.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide?

The IUPAC name of (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide (CID 137470754) is (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide.

What is the SMILES notation for (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide?

The canonical SMILES for (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide is NCc1ccc(Nc2nc(N)c3ncn([C@@H]4O[C@H](CNS(=O)(=O)/C=C/c5ccccc5N)[C@@H](O)[C@H]4O)c3n2)cc1.

What is the InChIKey of (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide?

The InChIKey is DFPITGIEFNZUFI-YSKCLZGSSA-N. The full InChI is InChI=1S/C25H29N9O5S/c26-11-14-5-7-16(8-6-14)31-25-32-22(28)19-23(33-25)34(13-29-19)24-21(36)20(35)18(39-24)12-30-40(37,38)10-9-15-3-1-2-4-17(15)27/h1-10,13,18,20-21,24,30,35-36H,11-12,26-27H2,(H3,28,31,32,33)/b10-9+/t18-,20-,21-,24-/m1/s1.

What are the key properties of (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide?

(E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide has a molecular weight of 567.63 g/mol, XLogP of 0.40, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide is sourced from PubChem (CID 137470754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).