2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine

C22H43N7O9 — CID 159232344

About 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine

2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine (PubChem CID 159232344) has the molecular formula C22H43N7O9 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine
• PubChem CID: 159232344
• Molecular Formula: C22H43N7O9
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine
• SMILES: CNC1C(O[C@H]2OC(C)[C@@H](N=C(N)N)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@H]3CC(O)[C@H](N)CC3N)OC2C1O
• InChI: InChI=1S/C22H43N7O9/c1-6-13(29-22(26)27)15(31)17(33)21(34-6)38-20-14(28-2)16(32)18-12(36-20)4-9(25)19(37-18)35-11-5-10(30)7(23)3-8(11)24/h6-21,28,30-33H,3-5,23-25H2,1-2H3,(H4,26,27,29)/t6?,7-,8?,9?,10?,11+,12+,13-,14?,15?,16?,17?,18?,19+,20?,21-/m1/s1
• InChIKey: KTBHXDZCQZYGMY-VYJLSOBYSA-N
• XLogP: -5.58
• TPSA: 281.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine?

The IUPAC name of 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine (CID 159232344) is 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine.

What is the SMILES notation for 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine?

The canonical SMILES for 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine is CNC1C(O[C@H]2OC(C)[C@@H](N=C(N)N)C(O)C2O)O[C@H]2CC(N)[C@@H](O[C@H]3CC(O)[C@H](N)CC3N)OC2C1O.

What is the InChIKey of 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine?

The InChIKey is KTBHXDZCQZYGMY-VYJLSOBYSA-N. The full InChI is InChI=1S/C22H43N7O9/c1-6-13(29-22(26)27)15(31)17(33)21(34-6)38-20-14(28-2)16(32)18-12(36-20)4-9(25)19(37-18)35-11-5-10(30)7(23)3-8(11)24/h6-21,28,30-33H,3-5,23-25H2,1-2H3,(H4,26,27,29)/t6?,7-,8?,9?,10?,11+,12+,13-,14?,15?,16?,17?,18?,19+,20?,21-/m1/s1.

What are the key properties of 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine?

2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine has a molecular weight of 549.63 g/mol, XLogP of -5.58, 6 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]guanidine is sourced from PubChem (CID 159232344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).