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

C20H34N12O9 — CID 71654151

IUPAC2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine
SMILESNC(N)=NCc1cn(C[C@H]2O[C@H](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](O)[C@@H]2O)nn1
InChIInChI=1S/C20H34N12O9/c21-19(22)25-1-7-3-31(29-27-7)5-9-11(33)13(35)15(37)17(39-9)41-18-16(38)14(36)12(34)10(40-18)6-32-4-8(28-30-32)2-26-20(23)24/h3-4,9-18,33-38H,1-2,5-6H2,(H4,21,22,25)(H4,23,24,26)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeySENYIQUATAYYDE-NNUBVHJDSA-N
MW586.57 g/mol
LogP-7.25
Rot. Bonds10

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

2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine (PubChem CID 71654151) 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-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine
PubChem CID71654151
Molecular FormulaC20H34N12O9
Molecular Weight586.57 g/mol
Exact Mass586.26
IUPAC Name2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine
SMILESNC(N)=NCc1cn(C[C@H]2O[C@H](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](O)[C@@H]2O)nn1
InChIInChI=1S/C20H34N12O9/c21-19(22)25-1-7-3-31(29-27-7)5-9-11(33)13(35)15(37)17(39-9)41-18-16(38)14(36)12(34)10(40-18)6-32-4-8(28-30-32)2-26-20(23)24/h3-4,9-18,33-38H,1-2,5-6H2,(H4,21,22,25)(H4,23,24,26)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeySENYIQUATAYYDE-NNUBVHJDSA-N
XLogP-7.25
TPSA339.29 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 5-7.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine (CID 71654151) is 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-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-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine is NC(N)=NCc1cn(C[C@H]2O[C@H](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](O)[C@@H]2O)nn1.
What is the InChIKey of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?
The InChIKey is SENYIQUATAYYDE-NNUBVHJDSA-N. The full InChI is InChI=1S/C20H34N12O9/c21-19(22)25-1-7-3-31(29-27-7)5-9-11(33)13(35)15(37)17(39-9)41-18-16(38)14(36)12(34)10(40-18)6-32-4-8(28-30-32)2-26-20(23)24/h3-4,9-18,33-38H,1-2,5-6H2,(H4,21,22,25)(H4,23,24,26)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?
2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-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, 10 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-[(2R,3R,4S,5S,6R)-6-[[4-[(diaminomethylideneamino)methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine is sourced from PubChem (CID 71654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).