N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide

C32H55N5O3 — CID 139604656

IUPACN-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C32H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(39)36-31-30-32(34-25-33-31)37(26-35-30)29-23-22-27(24-38)40-29/h25-27,29,38H,2-24H2,1H3,(H,33,34,36,39)/t27-,29+/m0/s1
InChIKeyZXPYEGGBXVHBNK-LMSSTIIKSA-N
MW557.82 g/mol
LogP8.26
Rot. Bonds23

About N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide

N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide (PubChem CID 139604656) has the molecular formula C32H55N5O3 and a molecular weight of 557.82 g/mol. Its IUPAC name is N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide.

Molecular Properties

Compound NameN-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide
PubChem CID139604656
Molecular FormulaC32H55N5O3
Molecular Weight557.82 g/mol
Exact Mass557.43
IUPAC NameN-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C32H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(39)36-31-30-32(34-25-33-31)37(26-35-30)29-23-22-27(24-38)40-29/h25-27,29,38H,2-24H2,1H3,(H,33,34,36,39)/t27-,29+/m0/s1
InChIKeyZXPYEGGBXVHBNK-LMSSTIIKSA-N
XLogP8.26
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]octadecanamide
CID 139604638
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide
CID 139604643
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]tridecanamide
CID 139604655
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol
CID 176661731
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide?
The IUPAC name of N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide (CID 139604656) is N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide.
What is the SMILES notation for N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide?
The canonical SMILES for N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide?
The InChIKey is ZXPYEGGBXVHBNK-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H55N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(39)36-31-30-32(34-25-33-31)37(26-35-30)29-23-22-27(24-38)40-29/h25-27,29,38H,2-24H2,1H3,(H,33,34,36,39)/t27-,29+/m0/s1.
What are the key properties of N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide?
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide has a molecular weight of 557.82 g/mol, XLogP of 8.26, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide is sourced from PubChem (CID 139604656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).