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

C25H41N7O5 — CID 10625778

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

N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide (PubChem CID 10625778) has the molecular formula C25H41N7O5 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide
• PubChem CID: 10625778
• Molecular Formula: C25H41N7O5
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.32
• IUPAC Name: N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-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]1C
• InChI: InChI=1S/C25H41N7O5/c1-3-4-5-6-7-8-9-10-11-12-17(33)26-13-18(34)31-19-16(2)37-25(22(36)21(19)35)32-24-20-23(28-14-27-20)29-15-30-24/h14-16,19,21-22,25,35-36H,3-13H2,1-2H3,(H,26,33)(H,31,34)(H2,27,28,29,30,32)/t16-,19-,21+,22+,25-/m1/s1
• InChIKey: LFINELJRANHSCF-AOQKAPSWSA-N
• XLogP: 1.75
• TPSA: 174.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide (CID 10625778) is N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide.

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

The canonical SMILES for N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-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]1C.

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

The InChIKey is LFINELJRANHSCF-AOQKAPSWSA-N. The full InChI is InChI=1S/C25H41N7O5/c1-3-4-5-6-7-8-9-10-11-12-17(33)26-13-18(34)31-19-16(2)37-25(22(36)21(19)35)32-24-20-23(28-14-27-20)29-15-30-24/h14-16,19,21-22,25,35-36H,3-13H2,1-2H3,(H,26,33)(H,31,34)(H2,27,28,29,30,32)/t16-,19-,21+,22+,25-/m1/s1.

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

N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide has a molecular weight of 519.65 g/mol, XLogP of 1.75, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 10625778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).