(2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane

C22H43NO14 — CID 160849491

About (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane

(2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane (PubChem CID 160849491) has the molecular formula C22H43NO14 and a molecular weight of 545.58 g/mol. Its IUPAC name is (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane
• PubChem CID: 160849491
• Molecular Formula: C22H43NO14
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane
• SMILES: C.CC1O[C@@H](O[C@H]2C(O[C@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)[C@@H](O)C(CO)O[C@H]2OCCCN)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H39NO14.CH4/c1-8-13(26)9(25)5-12(32-8)35-19-18(15(28)11(7-24)34-21(19)31-4-2-3-22)36-20-17(30)16(29)14(27)10(6-23)33-20;/h8-21,23-30H,2-7,22H2,1H3;1H4/t8?,9-,10?,11?,12+,13-,14+,15+,16?,17+,18?,19+,20-,21-;/m1./s1
• InChIKey: SJBNENMQYLLYIF-PYVWXVBJSA-N
• XLogP: -4.51
• TPSA: 243.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane?

The IUPAC name of (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane (CID 160849491) is (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane.

What is the SMILES notation for (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane?

The canonical SMILES for (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane is C.CC1O[C@@H](O[C@H]2C(O[C@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)[C@@H](O)C(CO)O[C@H]2OCCCN)C[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane?

The InChIKey is SJBNENMQYLLYIF-PYVWXVBJSA-N. The full InChI is InChI=1S/C21H39NO14.CH4/c1-8-13(26)9(25)5-12(32-8)35-19-18(15(28)11(7-24)34-21(19)31-4-2-3-22)36-20-17(30)16(29)14(27)10(6-23)33-20;/h8-21,23-30H,2-7,22H2,1H3;1H4/t8?,9-,10?,11?,12+,13-,14+,15+,16?,17+,18?,19+,20-,21-;/m1./s1.

What are the key properties of (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane?

(2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane has a molecular weight of 545.58 g/mol, XLogP of -4.51, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-[(2R,3S,5S)-2-(3-aminopropoxy)-3-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methane is sourced from PubChem (CID 160849491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).