N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide

C13H18N6O5 — CID 163646314

IUPACN-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(nnn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C13H18N6O5/c1-5(2)11(22)15-13-14-10-9(12(23)16-13)17-18-19(10)8-3-6(21)7(4-20)24-8/h5-8,20-21H,3-4H2,1-2H3,(H2,14,15,16,22,23)/t6-,7+,8+/m0/s1
InChIKeyIINBEIONJQESOX-XLPZGREQSA-N
MW338.32 g/mol
LogP-1.25
Rot. Bonds4

About N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide

N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 163646314) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
PubChem CID163646314
Molecular FormulaC13H18N6O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC NameN-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(nnn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C13H18N6O5/c1-5(2)11(22)15-13-14-10-9(12(23)16-13)17-18-19(10)8-3-6(21)7(4-20)24-8/h5-8,20-21H,3-4H2,1-2H3,(H2,14,15,16,22,23)/t6-,7+,8+/m0/s1
InChIKeyIINBEIONJQESOX-XLPZGREQSA-N
XLogP-1.25
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-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,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 137149314
N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135401527
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
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
[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate
CID 159155014
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine
CID 172777476
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[3-[(2R,3S,5R)-5-ethyl-4-fluoro-3-hydroxythiolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 157340323
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?
The IUPAC name of 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) is N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(nnn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?
The InChIKey is IINBEIONJQESOX-XLPZGREQSA-N. The full InChI is InChI=1S/C13H18N6O5/c1-5(2)11(22)15-13-14-10-9(12(23)16-13)17-18-19(10)8-3-6(21)7(4-20)24-8/h5-8,20-21H,3-4H2,1-2H3,(H2,14,15,16,22,23)/t6-,7+,8+/m0/s1.
What are the key properties of N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?
N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 338.32 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 163646314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).