1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid

C24H45N7O15 — CID 176518546

About 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid

1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid (PubChem CID 176518546) has the molecular formula C24H45N7O15 and a molecular weight of 671.66 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid
• PubChem CID: 176518546
• Molecular Formula: C24H45N7O15
• Molecular Weight: 671.66 g/mol
• Exact Mass: 671.30
• IUPAC Name: 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid
• SMILES: CC(O)C(=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
• InChI: InChI=1S/C21H39N7O12.C3H6O3/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;1-2(4)3(5)6/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);2,4H,1H3,(H,5,6)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1
• InChIKey: IGZKIJDLDQKHBL-RMIBZTJPSA-N
• XLogP: -8.50
• TPSA: 391.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	-8.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid?

The IUPAC name of 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid (CID 176518546) is 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid.

What is the SMILES notation for 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid?

The canonical SMILES for 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid is CC(O)C(=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.

What is the InChIKey of 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid?

The InChIKey is IGZKIJDLDQKHBL-RMIBZTJPSA-N. The full InChI is InChI=1S/C21H39N7O12.C3H6O3/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;1-2(4)3(5)6/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);2,4H,1H3,(H,5,6)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1.

What are the key properties of 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid?

1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid has a molecular weight of 671.66 g/mol, XLogP of -8.50, 10 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-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;2-hydroxypropanoic acid is sourced from PubChem (CID 176518546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).