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

C19H32N12O9 — CID 102200768

IUPAC2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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@]3(CO)O[C@H](n4cc(CN=C(N)N)nn4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C19H32N12O9/c20-17(21)24-1-7-3-30(28-26-7)5-9-10(33)11(34)12(35)16(38-9)40-19(6-32)14(37)13(36)15(39-19)31-4-8(27-29-31)2-25-18(22)23/h3-4,9-16,32-37H,1-2,5-6H2,(H4,20,21,24)(H4,22,23,25)/t9-,10-,11+,12-,13+,14+,15+,16-,19+/m1/s1
InChIKeyCYAMOEAZIBOQPC-ATSNQOCFSA-N
MW572.54 g/mol
LogP-7.12
Rot. Bonds10

About 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine (PubChem CID 102200768) has the molecular formula C19H32N12O9 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine
PubChem CID102200768
Molecular FormulaC19H32N12O9
Molecular Weight572.54 g/mol
Exact Mass572.24
IUPAC Name2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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@]3(CO)O[C@H](n4cc(CN=C(N)N)nn4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIInChI=1S/C19H32N12O9/c20-17(21)24-1-7-3-30(28-26-7)5-9-10(33)11(34)12(35)16(38-9)40-19(6-32)14(37)13(36)15(39-19)31-4-8(27-29-31)2-25-18(22)23/h3-4,9-16,32-37H,1-2,5-6H2,(H4,20,21,24)(H4,22,23,25)/t9-,10-,11+,12-,13+,14+,15+,16-,19+/m1/s1
InChIKeyCYAMOEAZIBOQPC-ATSNQOCFSA-N
XLogP-7.12
TPSA339.29 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 5-7.12
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-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine (CID 102200768) is 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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@H](O[C@]3(CO)O[C@H](n4cc(CN=C(N)N)nn4)[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-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]guanidine?
The InChIKey is CYAMOEAZIBOQPC-ATSNQOCFSA-N. The full InChI is InChI=1S/C19H32N12O9/c20-17(21)24-1-7-3-30(28-26-7)5-9-10(33)11(34)12(35)16(38-9)40-19(6-32)14(37)13(36)15(39-19)31-4-8(27-29-31)2-25-18(22)23/h3-4,9-16,32-37H,1-2,5-6H2,(H4,20,21,24)(H4,22,23,25)/t9-,10-,11+,12-,13+,14+,15+,16-,19+/m1/s1.
What are the key properties of 2-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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 572.54 g/mol, XLogP of -7.12, 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-[(2S,3S,4S,5S)-5-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]-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 102200768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).