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

C21H41N7O12 — CID 176546691

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

1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine (PubChem CID 176546691) has the molecular formula C21H41N7O12 and a molecular weight of 583.60 g/mol. Its IUPAC name is 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
• PubChem CID: 176546691
• Molecular Formula: C21H41N7O12
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.28
• IUPAC Name: 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
• SMILES: [H]/N=C(\N)N[C@@H]1C(O[C@H]2O[C@@H](C)[C@](O)(CO)C2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@H]1O
• InChI: InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15?,16?,17-,18+,21+/m0/s1
• InChIKey: ASXBYYWOLISCLQ-PDHSBLOKSA-N
• XLogP: -8.16
• TPSA: 337.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	-8.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine?

The IUPAC name of 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine (CID 176546691) is 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine.

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

The canonical SMILES for 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine is [H]/N=C(\N)N[C@@H]1C(O[C@H]2O[C@@H](C)[C@](O)(CO)C2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC)[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@H]1O.

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

The InChIKey is ASXBYYWOLISCLQ-PDHSBLOKSA-N. The full InChI is InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/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,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine?

1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine has a molecular weight of 583.60 g/mol, XLogP of -8.16, 9 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2S,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 176546691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).