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

C21H39N7O12 — CID 4979314

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

2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (PubChem CID 4979314) has the molecular formula C21H39N7O12 and a molecular weight of 581.58 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• PubChem CID: 4979314
• Molecular Formula: C21H39N7O12
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.27
• IUPAC Name: 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• SMILES: CNC1C(OC2OC(C)C(O)(C=O)C2OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)OC(CO)C(O)C1O
• InChI: InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(18(37-5)40-17-9(26-2)13(34)10(31)6(3-29)38-17)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)
• InChIKey: HPLUXESTIPOXHJ-UHFFFAOYSA-N
• XLogP: -8.16
• TPSA: 336.43 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	581.58
LogP ≤ 5	-8.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine (CID 4979314) is 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

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

The canonical SMILES for 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is CNC1C(OC2OC(C)C(O)(C=O)C2OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)OC(CO)C(O)C1O.

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

The InChIKey is HPLUXESTIPOXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(18(37-5)40-17-9(26-2)13(34)10(31)6(3-29)38-17)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28).

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

2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine has a molecular weight of 581.58 g/mol, XLogP of -8.16, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diaminomethylideneamino)-4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine is sourced from PubChem (CID 4979314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).