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

C25H41N7O6 — CID 21144693

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

N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide (PubChem CID 21144693) has the molecular formula C25H41N7O6 and a molecular weight of 535.65 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]dodecanamide.

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]dodecanamide
• PubChem CID: 21144693
• Molecular Formula: C25H41N7O6
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.31
• 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]dodecanamide
• SMILES: CCCCCCCCCCCC(=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/C25H41N7O6/c1-2-3-4-5-6-7-8-9-10-11-17(34)26-12-18(35)31-19-16(13-33)38-25(22(37)21(19)36)32-24-20-23(28-14-27-20)29-15-30-24/h14-16,19,21-22,25,33,36-37H,2-13H2,1H3,(H,26,34)(H,31,35)(H2,27,28,29,30,32)/t16-,19-,21+,22-,25-/m0/s1
• InChIKey: BZGATFFXVLXXJW-PLQFNNTQSA-N
• XLogP: 0.73
• TPSA: 194.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	0.73
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]dodecanamide?

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]dodecanamide (CID 21144693) is N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide.

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]dodecanamide?

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]dodecanamide is CCCCCCCCCCCC(=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]dodecanamide?

The InChIKey is BZGATFFXVLXXJW-PLQFNNTQSA-N. The full InChI is InChI=1S/C25H41N7O6/c1-2-3-4-5-6-7-8-9-10-11-17(34)26-12-18(35)31-19-16(13-33)38-25(22(37)21(19)36)32-24-20-23(28-14-27-20)29-15-30-24/h14-16,19,21-22,25,33,36-37H,2-13H2,1H3,(H,26,34)(H,31,35)(H2,27,28,29,30,32)/t16-,19-,21+,22-,25-/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]dodecanamide?

N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide has a molecular weight of 535.65 g/mol, XLogP of 0.73, 16 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]dodecanamide is sourced from PubChem (CID 21144693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).