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

C21H41N7O12 — CID 124715361

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

2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (PubChem CID 124715361) has the molecular formula C21H41N7O12 and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• PubChem CID: 124715361
• Molecular Formula: C21H41N7O12
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.28
• IUPAC Name: 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• SMILES: CN[C@@H]1[C@H](O[C@H]2O[C@@H](C)[C@@](O)(OC)[C@H]2O[C@@H]2[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H41N7O12/c1-5-21(35,36-3)16(18(37-5)40-17-9(26-2)13(33)10(30)6(4-29)38-17)39-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,4H2,1-3H3,(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: OOKVCCDFQPOLCN-WRGRSYNKSA-N
• XLogP: -7.76
• TPSA: 328.59 Ų
• H-Bond Donors: 12
• 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	-7.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?

The IUPAC name of 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (CID 124715361) is 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

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

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

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

The InChIKey is OOKVCCDFQPOLCN-WRGRSYNKSA-N. The full InChI is InChI=1S/C21H41N7O12/c1-5-21(35,36-3)16(18(37-5)40-17-9(26-2)13(33)10(30)6(4-29)38-17)39-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,4H2,1-3H3,(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 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine?

2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine has a molecular weight of 583.60 g/mol, XLogP of -7.76, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,3S,4S,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-methoxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 124715361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).