N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide

C25H41N7O5 — CID 135839246

IUPACN-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(/N=C2\N=CNC3=NC=NC32)C(O)C1O
InChIInChI=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/h14-16,19-22,25,35-36H,3-13H2,1-2H3,(H,26,33)(H,31,34)(H,27,28,29,30,32)
InChIKeyKMOCRUKDGXQBSD-UHFFFAOYSA-N
MW519.65 g/mol
LogP0.81
Rot. Bonds14

About N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide

N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide (PubChem CID 135839246) has the molecular formula C25H41N7O5 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide.

Molecular Properties

Compound NameN-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide
PubChem CID135839246
Molecular FormulaC25H41N7O5
Molecular Weight519.65 g/mol
Exact Mass519.32
IUPAC NameN-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(/N=C2\N=CNC3=NC=NC32)C(O)C1O
InChIInChI=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/h14-16,19-22,25,35-36H,3-13H2,1-2H3,(H,26,33)(H,31,34)(H,27,28,29,30,32)
InChIKeyKMOCRUKDGXQBSD-UHFFFAOYSA-N
XLogP0.81
TPSA169.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide
CID 135573638
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
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
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
N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
CID 123527153
8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid
CID 67929345
6-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-6-oxohexanoic acid
CID 54047366
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 10125697
N-(3-azabicyclo[3.1.0]hexan-6-yl)dodecanamide
CID 65427507
(Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide
CID 165377986
(3S,4R,6S)-N-butyl-3,4-dihydroxy-6-methyl-5-(8-methylnonanoylamino)oxane-2-carboxamide
CID 69482486

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide?
The IUPAC name of N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide (CID 135839246) is N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide.
What is the SMILES notation for N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide?
The canonical SMILES for N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide is CCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(/N=C2\N=CNC3=NC=NC32)C(O)C1O.
What is the InChIKey of N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide?
The InChIKey is KMOCRUKDGXQBSD-UHFFFAOYSA-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/h14-16,19-22,25,35-36H,3-13H2,1-2H3,(H,26,33)(H,31,34)(H,27,28,29,30,32).
What are the key properties of N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide?
N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide has a molecular weight of 519.65 g/mol, XLogP of 0.81, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 135839246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).