Abiocine

C₂₁H₄₁N₇O₁₂ — CID 72941938

About Abiocine

Abiocine (PubChem CID 72941938) has the molecular formula C₂₁H₄₁N₇O₁₂ and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: Abiocine
• PubChem CID: 72941938
• Molecular Formula: C₂₁H₄₁N₇O₁₂
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.28
• IUPAC Name: 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• SMILES: CN[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@H](C)[C@@]2(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1
• InChIKey: ASXBYYWOLISCLQ-APUVXCOVSA-N
• XLogP: -8.37
• TPSA: 339.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	-8.37
H-Bond Donors ≤ 5	13
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 Abiocine?

The IUPAC name of Abiocine (CID 72941938) is 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

What is the SMILES notation for Abiocine?

The canonical SMILES for Abiocine is CN[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@H](C)[C@@]2(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of Abiocine?

The InChIKey is ASXBYYWOLISCLQ-APUVXCOVSA-N. The full InChI is InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1.

What are the key properties of Abiocine?

Abiocine has a molecular weight of 583.60 g/mol, XLogP of -8.37, 9 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Abiocine is sourced from PubChem (CID 72941938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72941938 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 890 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.