N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide

C26H51N9O8 — CID 176517245

About N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide

N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide (PubChem CID 176517245) has the molecular formula C26H51N9O8 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide.

Molecular Properties

• Compound Name: N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide
• PubChem CID: 176517245
• Molecular Formula: C26H51N9O8
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.39
• IUPAC Name: N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide
• SMILES: [H]/N=C(/N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](C/N=C(\N)C(C)N)CCC2N)C(O)C1O[C@H]1OCC(C)(O)[C@H](NC)C1O)C1(O)CNC1
• InChI: InChI=1S/C26H51N9O8/c1-11(27)21(30)34-7-12-4-5-13(28)22(41-12)42-18-14(29)6-15(35-24(31)26(39)8-33-9-26)19(16(18)36)43-23-17(37)20(32-3)25(2,38)10-40-23/h11-20,22-23,32-33,36-39H,4-10,27-29H2,1-3H3,(H2,30,34)(H2,31,35)/t11?,12-,13?,14-,15+,16?,17?,18?,19?,20+,22+,23+,25?/m0/s1
• InChIKey: OSJMVWOAINHQMP-YXVFOBNNSA-N
• XLogP: -5.29
• TPSA: 294.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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 N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide?

The IUPAC name of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide (CID 176517245) is N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide.

What is the SMILES notation for N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide?

The canonical SMILES for N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide is [H]/N=C(/N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](C/N=C(\N)C(C)N)CCC2N)C(O)C1O[C@H]1OCC(C)(O)[C@H](NC)C1O)C1(O)CNC1.

What is the InChIKey of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide?

The InChIKey is OSJMVWOAINHQMP-YXVFOBNNSA-N. The full InChI is InChI=1S/C26H51N9O8/c1-11(27)21(30)34-7-12-4-5-13(28)22(41-12)42-18-14(29)6-15(35-24(31)26(39)8-33-9-26)19(16(18)36)43-23-17(37)20(32-3)25(2,38)10-40-23/h11-20,22-23,32-33,36-39H,4-10,27-29H2,1-3H3,(H2,30,34)(H2,31,35)/t11?,12-,13?,14-,15+,16?,17?,18?,19?,20+,22+,23+,25?/m0/s1.

What are the key properties of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide?

N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide has a molecular weight of 617.75 g/mol, XLogP of -5.29, 10 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[(1,2-diaminopropylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboximidamide is sourced from PubChem (CID 176517245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).