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

C31H53N5O3 — CID 139604643

IUPACN-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C31H53N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(38)35-30-29-31(33-24-32-30)36(25-34-29)28-22-21-26(23-37)39-28/h24-26,28,37H,2-23H2,1H3,(H,32,33,35,38)/t26-,28+/m0/s1
InChIKeyOPELPCXGFURYRT-XTEPFMGCSA-N
MW543.80 g/mol
LogP7.87
Rot. Bonds22

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

N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide (PubChem CID 139604643) has the molecular formula C31H53N5O3 and a molecular weight of 543.80 g/mol. Its IUPAC name is N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide.

Molecular Properties

Compound NameN-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide
PubChem CID139604643
Molecular FormulaC31H53N5O3
Molecular Weight543.80 g/mol
Exact Mass543.41
IUPAC NameN-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C31H53N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(38)35-30-29-31(33-24-32-30)36(25-34-29)28-22-21-26(23-37)39-28/h24-26,28,37H,2-23H2,1H3,(H,32,33,35,38)/t26-,28+/m0/s1
InChIKeyOPELPCXGFURYRT-XTEPFMGCSA-N
XLogP7.87
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 57.87
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]tridecanamide
CID 139604655
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide
CID 139604656
[(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]henicosanamide?
The IUPAC name of N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide (CID 139604643) is N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide.
What is the SMILES notation for N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide?
The canonical SMILES for N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide is CCCCCCCCCCCCCCCCCCCCC(=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]henicosanamide?
The InChIKey is OPELPCXGFURYRT-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H53N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(38)35-30-29-31(33-24-32-30)36(25-34-29)28-22-21-26(23-37)39-28/h24-26,28,37H,2-23H2,1H3,(H,32,33,35,38)/t26-,28+/m0/s1.
What are the key properties of N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide?
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide has a molecular weight of 543.80 g/mol, XLogP of 7.87, 22 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]henicosanamide is sourced from PubChem (CID 139604643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).