ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol

C22H35N5O4 — CID 176661731

IUPACethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol
SMILESC=C/C=C(\C=C)C(=O)Nc1ncnc2c1ncn2C1CCC(CO)O1.CC.CC.CO
InChIInChI=1S/C17H19N5O3.2C2H6.CH4O/c1-3-5-11(4-2)17(24)21-15-14-16(19-9-18-15)22(10-20-14)13-7-6-12(8-23)25-13;3*1-2/h3-5,9-10,12-13,23H,1-2,6-8H2,(H,18,19,21,24);2*1-2H3;2H,1H3/b11-5+;;;
InChIKeyHRVWLLGODJVRFG-WVYPJBOLSA-N
MW433.55 g/mol
LogP3.39
Rot. Bonds6

About ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol

ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol (PubChem CID 176661731) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol.

Molecular Properties

Compound Nameethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol
PubChem CID176661731
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nameethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol
SMILESC=C/C=C(\C=C)C(=O)Nc1ncnc2c1ncn2C1CCC(CO)O1.CC.CC.CO
InChIInChI=1S/C17H19N5O3.2C2H6.CH4O/c1-3-5-11(4-2)17(24)21-15-14-16(19-9-18-15)22(10-20-14)13-7-6-12(8-23)25-13;3*1-2/h3-5,9-10,12-13,23H,1-2,6-8H2,(H,18,19,21,24);2*1-2H3;2H,1H3/b11-5+;;;
InChIKeyHRVWLLGODJVRFG-WVYPJBOLSA-N
XLogP3.39
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
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]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
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(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,5R)-5-(6-nitrosopurin-9-yl)oxolan-2-yl]methanol
CID 57107632

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol?
The IUPAC name of ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol (CID 176661731) is ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol.
What is the SMILES notation for ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol?
The canonical SMILES for ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol is C=C/C=C(\C=C)C(=O)Nc1ncnc2c1ncn2C1CCC(CO)O1.CC.CC.CO.
What is the InChIKey of ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol?
The InChIKey is HRVWLLGODJVRFG-WVYPJBOLSA-N. The full InChI is InChI=1S/C17H19N5O3.2C2H6.CH4O/c1-3-5-11(4-2)17(24)21-15-14-16(19-9-18-15)22(10-20-14)13-7-6-12(8-23)25-13;3*1-2/h3-5,9-10,12-13,23H,1-2,6-8H2,(H,18,19,21,24);2*1-2H3;2H,1H3/b11-5+;;;.
What are the key properties of ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol?
ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol has a molecular weight of 433.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol is sourced from PubChem (CID 176661731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).