N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide

C21H28N4O5 — CID 135678278

IUPACN-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide
SMILESCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(NC(=O)C(C)C)[nH]c(=O)c12
InChIInChI=1S/C21H28N4O5/c1-4-5-6-7-8-13-10-25(16-9-14(27)15(11-26)30-16)18-17(13)20(29)24-21(22-18)23-19(28)12(2)3/h10,12,14-16,26-27H,4-6,9,11H2,1-3H3,(H2,22,23,24,28,29)/t14-,15+,16+/m0/s1
InChIKeyZYOCHJDIKQIJSD-ARFHVFGLSA-N
MW416.48 g/mol
LogP1.50
Rot. Bonds6

About N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide

N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide (PubChem CID 135678278) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide
PubChem CID135678278
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide
SMILESCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(NC(=O)C(C)C)[nH]c(=O)c12
InChIInChI=1S/C21H28N4O5/c1-4-5-6-7-8-13-10-25(16-9-14(27)15(11-26)30-16)18-17(13)20(29)24-21(22-18)23-19(28)12(2)3/h10,12,14-16,26-27H,4-6,9,11H2,1-3H3,(H2,22,23,24,28,29)/t14-,15+,16+/m0/s1
InChIKeyZYOCHJDIKQIJSD-ARFHVFGLSA-N
XLogP1.50
TPSA129.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 163646314
N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 136986936
N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 159618268
N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-pyridin-4-ylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 158085741
N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane
CID 166130846
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 162524140
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135401527

Frequently Asked Questions

What is the IUPAC name of N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide (CID 135678278) is N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide is CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(NC(=O)C(C)C)[nH]c(=O)c12.
What is the InChIKey of N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide?
The InChIKey is ZYOCHJDIKQIJSD-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-4-5-6-7-8-13-10-25(16-9-14(27)15(11-26)30-16)18-17(13)20(29)24-21(22-18)23-19(28)12(2)3/h10,12,14-16,26-27H,4-6,9,11H2,1-3H3,(H2,22,23,24,28,29)/t14-,15+,16+/m0/s1.
What are the key properties of N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide?
N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide has a molecular weight of 416.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 135678278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).