[(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium

C30H50ClN8O7+ — CID 147749811

About [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium

[(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium (PubChem CID 147749811) has the molecular formula C30H50ClN8O7+ and a molecular weight of 670.23 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium
• PubChem CID: 147749811
• Molecular Formula: C30H50ClN8O7+
• Molecular Weight: 670.23 g/mol
• Exact Mass: 669.35
• IUPAC Name: [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium
• SMILES: CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+]
• InChI: InChI=1S/C30H49ClN8O7/c1-2-3-4-7-14-39(17-21(41)24(43)25(44)22(42)18-40)15-16-46-20-11-9-19(10-12-20)8-5-6-13-35-30(34)38-29(45)23-27(32)37-28(33)26(31)36-23/h9-12,21-22,24-25,40-44H,2-8,13-18H2,1H3,(H4,32,33,37)(H3,34,35,38,45)/p+1/t21-,22+,24+,25+/m0/s1
• InChIKey: HBZAZSCNDMDWEU-WREZULKGSA-O
• XLogP: -0.21
• TPSA: 261.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.23
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium?

The IUPAC name of [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium (CID 147749811) is [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium.

What is the SMILES notation for [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium?

The canonical SMILES for [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium is CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+].

What is the InChIKey of [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium?

The InChIKey is HBZAZSCNDMDWEU-WREZULKGSA-O. The full InChI is InChI=1S/C30H49ClN8O7/c1-2-3-4-7-14-39(17-21(41)24(43)25(44)22(42)18-40)15-16-46-20-11-9-19(10-12-20)8-5-6-13-35-30(34)38-29(45)23-27(32)37-28(33)26(31)36-23/h9-12,21-22,24-25,40-44H,2-8,13-18H2,1H3,(H4,32,33,37)(H3,34,35,38,45)/p+1/t21-,22+,24+,25+/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium?

[(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium has a molecular weight of 670.23 g/mol, XLogP of -0.21, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium is sourced from PubChem (CID 147749811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).