2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid

C21H43N7O20S2 — CID 127253536

About 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid

2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid (PubChem CID 127253536) has the molecular formula C21H43N7O20S2 and a molecular weight of 777.74 g/mol. Its IUPAC name is 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid.

Molecular Properties

• Compound Name: 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid
• PubChem CID: 127253536
• Molecular Formula: C21H43N7O20S2
• Molecular Weight: 777.74 g/mol
• Exact Mass: 777.20
• IUPAC Name: 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid
• SMILES: CNC1C(O)[C@@H](O)C(CO)O[C@H]1OC1[C@@H](O[C@H]2C(O)C(O)[C@H](N=C(N)N)C(O)C2N=C(N)N)O[C@@H](C)C1(O)C=O.O=S(=O)(O)O.O=S(=O)(O)O
• InChI: InChI=1S/C21H39N7O12.2H2O4S/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;2*1-5(2,3)4/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);2*(H2,1,2,3,4)/t5-,6?,7+,8?,9?,10-,11?,12?,13?,14?,15+,16?,17-,18+,21?;;/m0../s1
• InChIKey: GJLYLNLSWIZXEJ-PEGASMEASA-N
• XLogP: -9.47
• TPSA: 485.63 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.74
LogP ≤ 5	-9.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid?

The IUPAC name of 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid (CID 127253536) is 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid.

What is the SMILES notation for 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid?

The canonical SMILES for 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid is CNC1C(O)[C@@H](O)C(CO)O[C@H]1OC1[C@@H](O[C@H]2C(O)C(O)[C@H](N=C(N)N)C(O)C2N=C(N)N)O[C@@H](C)C1(O)C=O.O=S(=O)(O)O.O=S(=O)(O)O.

What is the InChIKey of 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid?

The InChIKey is GJLYLNLSWIZXEJ-PEGASMEASA-N. The full InChI is InChI=1S/C21H39N7O12.2H2O4S/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;2*1-5(2,3)4/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);2*(H2,1,2,3,4)/t5-,6?,7+,8?,9?,10-,11?,12?,13?,14?,15+,16?,17-,18+,21?;;/m0../s1.

What are the key properties of 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid?

2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid has a molecular weight of 777.74 g/mol, XLogP of -9.47, 9 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R)-3-(diaminomethylideneamino)-4-[(2S,5S)-3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid is sourced from PubChem (CID 127253536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).