4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide

C25H51N9O9 — CID 10963171

About 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide

4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide (PubChem CID 10963171) has the molecular formula C25H51N9O9 and a molecular weight of 621.74 g/mol. Its IUPAC name is 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide
• PubChem CID: 10963171
• Molecular Formula: C25H51N9O9
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.38
• IUPAC Name: 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCN(CCO[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N)CC1
• InChI: InChI=1S/C25H51N9O9/c26-9-15-14(36)8-13(29)23(40-15)42-20-11(27)7-12(28)21(43-24-19(38)17(30)18(37)16(10-35)41-24)22(20)39-6-5-33-1-3-34(4-2-33)25(31)32/h11-24,35-38H,1-10,26-30H2,(H3,31,32)/t11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24+/m0/s1
• InChIKey: DRBWEVXTXKXWII-XOUGANBASA-N
• XLogP: -6.76
• TPSA: 313.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	-6.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide?

The IUPAC name of 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide (CID 10963171) is 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide.

What is the SMILES notation for 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide?

The canonical SMILES for 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(CCO[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N)CC1.

What is the InChIKey of 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide?

The InChIKey is DRBWEVXTXKXWII-XOUGANBASA-N. The full InChI is InChI=1S/C25H51N9O9/c26-9-15-14(36)8-13(29)23(40-15)42-20-11(27)7-12(28)21(43-24-19(38)17(30)18(37)16(10-35)41-24)22(20)39-6-5-33-1-3-34(4-2-33)25(31)32/h11-24,35-38H,1-10,26-30H2,(H3,31,32)/t11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24+/m0/s1.

What are the key properties of 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide?

4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide has a molecular weight of 621.74 g/mol, XLogP of -6.76, 10 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 10963171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).