(2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde

C22H40N2O13 — CID 89271415

About (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde

(2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde (PubChem CID 89271415) has the molecular formula C22H40N2O13 and a molecular weight of 540.56 g/mol. Its IUPAC name is (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
• PubChem CID: 89271415
• Molecular Formula: C22H40N2O13
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.25
• IUPAC Name: (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
• SMILES: NC1[C@H](O)C(COC[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2N)C(CO)O[C@H]1COCC1[C@@H](O)[C@@H](C=O)O[C@@H]1CO
• InChI: InChI=1S/C22H40N2O13/c23-17-15(7-33-5-9-11(1-25)35-13(3-27)19(9)29)36-12(2-26)10(20(17)30)6-34-8-16-18(24)22(32)21(31)14(4-28)37-16/h3,9-22,25-26,28-32H,1-2,4-8,23-24H2/t9?,10?,11-,12?,13-,14?,15+,16+,17?,18?,19-,20-,21-,22+/m1/s1
• InChIKey: CAGWVJHXVMSMLS-RXINKZGHSA-N
• XLogP: -6.17
• TPSA: 256.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	-6.17
H-Bond Donors ≤ 5	9
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,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde?

The IUPAC name of (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde (CID 89271415) is (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde.

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

The canonical SMILES for (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde is NC1[C@H](O)C(COC[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2N)C(CO)O[C@H]1COCC1[C@@H](O)[C@@H](C=O)O[C@@H]1CO.

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

The InChIKey is CAGWVJHXVMSMLS-RXINKZGHSA-N. The full InChI is InChI=1S/C22H40N2O13/c23-17-15(7-33-5-9-11(1-25)35-13(3-27)19(9)29)36-12(2-26)10(20(17)30)6-34-8-16-18(24)22(32)21(31)14(4-28)37-16/h3,9-22,25-26,28-32H,1-2,4-8,23-24H2/t9?,10?,11-,12?,13-,14?,15+,16+,17?,18?,19-,20-,21-,22+/m1/s1.

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

(2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde has a molecular weight of 540.56 g/mol, XLogP of -6.17, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 89271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).