N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

C14H17N5O6 — CID 136649981

IUPACN-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)N(C(C)=O)c1nc2c(ncn2[C@@H]2O[C@H](CO)CC2O)c(=O)[nH]1
InChIInChI=1S/C14H17N5O6/c1-6(21)19(7(2)22)14-16-11-10(12(24)17-14)15-5-18(11)13-9(23)3-8(4-20)25-13/h5,8-9,13,20,23H,3-4H2,1-2H3,(H,16,17,24)/t8-,9?,13+/m0/s1
InChIKeyKPKHYWYCQPQRQG-JKPBMWFBSA-N
MW351.32 g/mol
LogP-1.34
Rot. Bonds3

About N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 136649981) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
PubChem CID136649981
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC NameN-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)N(C(C)=O)c1nc2c(ncn2[C@@H]2O[C@H](CO)CC2O)c(=O)[nH]1
InChIInChI=1S/C14H17N5O6/c1-6(21)19(7(2)22)14-16-11-10(12(24)17-14)15-5-18(11)13-9(23)3-8(4-20)25-13/h5,8-9,13,20,23H,3-4H2,1-2H3,(H,16,17,24)/t8-,9?,13+/m0/s1
InChIKeyKPKHYWYCQPQRQG-JKPBMWFBSA-N
XLogP-1.34
TPSA150.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide with MolForge

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Related Compounds

9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate
CID 142535862
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 137149054
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide (CID 136649981) is N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide is CC(=O)N(C(C)=O)c1nc2c(ncn2[C@@H]2O[C@H](CO)CC2O)c(=O)[nH]1.
What is the InChIKey of N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is KPKHYWYCQPQRQG-JKPBMWFBSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-6(21)19(7(2)22)14-16-11-10(12(24)17-14)15-5-18(11)13-9(23)3-8(4-20)25-13/h5,8-9,13,20,23H,3-4H2,1-2H3,(H,16,17,24)/t8-,9?,13+/m0/s1.
What are the key properties of N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?
N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 351.32 g/mol, XLogP of -1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 136649981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).