2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal

C18H35N3O12 — CID 139355299

About 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal

2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal (PubChem CID 139355299) has the molecular formula C18H35N3O12 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal.

Molecular Properties

• Compound Name: 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal
• PubChem CID: 139355299
• Molecular Formula: C18H35N3O12
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal
• SMILES: C[C@@H]1O[C@@H](OC(C(N)C=O)C(O)C(O)CO)[C@@H](N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N)[C@@H]1O
• InChI: InChI=1S/C18H35N3O12/c1-5-11(26)16(33-17-9(20)14(29)13(28)8(4-24)31-17)10(21)18(30-5)32-15(6(19)2-22)12(27)7(25)3-23/h2,5-18,23-29H,3-4,19-21H2,1H3/t5-,6?,7?,8+,9-,10-,11+,12?,13+,14+,15?,16-,17-,18-/m0/s1
• InChIKey: NIOWGPAOHPDRKU-FPRCBBSQSA-N
• XLogP: -6.80
• TPSA: 273.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	-6.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal?

The IUPAC name of 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal (CID 139355299) is 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal.

What is the SMILES notation for 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal?

The canonical SMILES for 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal is C[C@@H]1O[C@@H](OC(C(N)C=O)C(O)C(O)CO)[C@@H](N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N)[C@@H]1O.

What is the InChIKey of 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal?

The InChIKey is NIOWGPAOHPDRKU-FPRCBBSQSA-N. The full InChI is InChI=1S/C18H35N3O12/c1-5-11(26)16(33-17-9(20)14(29)13(28)8(4-24)31-17)10(21)18(30-5)32-15(6(19)2-22)12(27)7(25)3-23/h2,5-18,23-29H,3-4,19-21H2,1H3/t5-,6?,7?,8+,9-,10-,11+,12?,13+,14+,15?,16-,17-,18-/m0/s1.

What are the key properties of 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal?

2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal has a molecular weight of 485.49 g/mol, XLogP of -6.80, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[(2S,3S,4S,5R,6S)-3-amino-4-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyhexanal is sourced from PubChem (CID 139355299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).