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

C42H84N14O36S3 — CID 176535949

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

bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid (PubChem CID 176535949) has the molecular formula C42H84N14O36S3 and a molecular weight of 1457.40 g/mol. Its IUPAC name is bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid.

Molecular Properties

• Compound Name: bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid
• PubChem CID: 176535949
• Molecular Formula: C42H84N14O36S3
• Molecular Weight: 1457.40 g/mol
• Exact Mass: 1456.43
• IUPAC Name: bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid
• SMILES: O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@](O)(C=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC.[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@](O)(C=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC
• InChI: InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(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;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+;;;/m11.../s1
• InChIKey: QTENRWWVYAAPBI-GQMIGDCLSA-N
• XLogP: -17.86
• TPSA: 891.66 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.40
LogP ≤ 5	-17.86
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	36

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

The IUPAC name of bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid (CID 176535949) is bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid.

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

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

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

The InChIKey is QTENRWWVYAAPBI-GQMIGDCLSA-N. The full InChI is InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(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;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+;;;/m11.../s1.

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

bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid has a molecular weight of 1457.40 g/mol, XLogP of -17.86, 18 rotatable bonds, 32 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine);sulfuric acid is sourced from PubChem (CID 176535949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).