(2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde

C18H33N3O12 — CID 121231418

About (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde

(2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde (PubChem CID 121231418) has the molecular formula C18H33N3O12 and a molecular weight of 483.47 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde
• PubChem CID: 121231418
• Molecular Formula: C18H33N3O12
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.21
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde
• SMILES: N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
• InChIKey: XXHCDBRWXKYSBK-NOAMYHISSA-N
• XLogP: -7.05
• TPSA: 273.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	-7.05
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 (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde (CID 121231418) is (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde?

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

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde?

The InChIKey is XXHCDBRWXKYSBK-NOAMYHISSA-N. The full InChI is InChI=1S/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde?

(2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde has a molecular weight of 483.47 g/mol, XLogP of -7.05, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 121231418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).