N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C20H24N6O5 — CID 135401527

IUPACN-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(nc(Nc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C20H24N6O5/c1-10(2)17(29)24-19-23-16-15(18(30)25-19)22-20(21-11-6-4-3-5-7-11)26(16)14-8-12(28)13(9-27)31-14/h3-7,10,12-14,27-28H,8-9H2,1-2H3,(H,21,22)(H2,23,24,25,29,30)/t12-,13+,14+/m0/s1
InChIKeyRBOTYQSHJOWCAJ-BFHYXJOUSA-N
MW428.45 g/mol
LogP1.10
Rot. Bonds6

About N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 135401527) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID135401527
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC NameN-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(nc(Nc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C20H24N6O5/c1-10(2)17(29)24-19-23-16-15(18(30)25-19)22-20(21-11-6-4-3-5-7-11)26(16)14-8-12(28)13(9-27)31-14/h3-7,10,12-14,27-28H,8-9H2,1-2H3,(H,21,22)(H2,23,24,25,29,30)/t12-,13+,14+/m0/s1
InChIKeyRBOTYQSHJOWCAJ-BFHYXJOUSA-N
XLogP1.10
TPSA154.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
CID 135912889
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-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
CID 135625296
2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912888
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
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
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161

Frequently Asked Questions

What is the IUPAC name of N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 135401527) is N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(nc(Nc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is RBOTYQSHJOWCAJ-BFHYXJOUSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-10(2)17(29)24-19-23-16-15(18(30)25-19)22-20(21-11-6-4-3-5-7-11)26(16)14-8-12(28)13(9-27)31-14/h3-7,10,12-14,27-28H,8-9H2,1-2H3,(H,21,22)(H2,23,24,25,29,30)/t12-,13+,14+/m0/s1.
What are the key properties of N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 428.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 135401527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).