2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine

C20H34N12O9 — CID 71654152

About 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine

2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine (PubChem CID 71654152) has the molecular formula C20H34N12O9 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine
• PubChem CID: 71654152
• Molecular Formula: C20H34N12O9
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.26
• IUPAC Name: 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine
• SMILES: NC(N)=NCc1cn(C[C@H]2O[C@@](CO)(O[C@H]3O[C@H](Cn4cc(CN=C(N)N)nn4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C20H34N12O9/c21-18(22)25-1-8-3-31(29-27-8)5-10-12(34)14(36)15(37)17(39-10)41-20(7-33)16(38)13(35)11(40-20)6-32-4-9(28-30-32)2-26-19(23)24/h3-4,10-17,33-38H,1-2,5-7H2,(H4,21,22,25)(H4,23,24,26)/t10-,11-,12-,13-,14+,15-,16+,17-,20+/m1/s1
• InChIKey: NGCKDLBUKDSXSR-ZLRDZHMLSA-N
• XLogP: -7.25
• TPSA: 339.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	-7.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?

The IUPAC name of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine (CID 71654152) is 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine.

What is the SMILES notation for 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?

The canonical SMILES for 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine is NC(N)=NCc1cn(C[C@H]2O[C@@](CO)(O[C@H]3O[C@H](Cn4cc(CN=C(N)N)nn4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)nn1.

What is the InChIKey of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?

The InChIKey is NGCKDLBUKDSXSR-ZLRDZHMLSA-N. The full InChI is InChI=1S/C20H34N12O9/c21-18(22)25-1-8-3-31(29-27-8)5-10-12(34)14(36)15(37)17(39-10)41-20(7-33)16(38)13(35)11(40-20)6-32-4-9(28-30-32)2-26-19(23)24/h3-4,10-17,33-38H,1-2,5-7H2,(H4,21,22,25)(H4,23,24,26)/t10-,11-,12-,13-,14+,15-,16+,17-,20+/m1/s1.

What are the key properties of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?

2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine has a molecular weight of 586.57 g/mol, XLogP of -7.25, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-5-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine is sourced from PubChem (CID 71654152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).