N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide

C29H49N7O6 — CID 21144716

About N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide

N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide (PubChem CID 21144716) has the molecular formula C29H49N7O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide
• PubChem CID: 21144716
• Molecular Formula: C29H49N7O6
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.37
• IUPAC Name: N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO
• InChI: InChI=1S/C29H49N7O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(38)30-16-22(39)35-23-20(17-37)42-29(26(41)25(23)40)36-28-24-27(32-18-31-24)33-19-34-28/h18-20,23,25-26,29,37,40-41H,2-17H2,1H3,(H,30,38)(H,35,39)(H2,31,32,33,34,36)/t20-,23-,25+,26-,29-/m0/s1
• InChIKey: ARHYZIUQTFWTPX-ZKYSQGFYSA-N
• XLogP: 2.29
• TPSA: 194.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide?

The IUPAC name of N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide (CID 21144716) is N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide.

What is the SMILES notation for N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide?

The canonical SMILES for N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO.

What is the InChIKey of N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide?

The InChIKey is ARHYZIUQTFWTPX-ZKYSQGFYSA-N. The full InChI is InChI=1S/C29H49N7O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(38)30-16-22(39)35-23-20(17-37)42-29(26(41)25(23)40)36-28-24-27(32-18-31-24)33-19-34-28/h18-20,23,25-26,29,37,40-41H,2-17H2,1H3,(H,30,38)(H,35,39)(H2,31,32,33,34,36)/t20-,23-,25+,26-,29-/m0/s1.

What are the key properties of N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide?

N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide has a molecular weight of 591.75 g/mol, XLogP of 2.29, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide is sourced from PubChem (CID 21144716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).