3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide

C14H20N6O6 — CID 175544394

IUPAC3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
SMILESCNC(=O)CCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H20N6O6/c1-16-7(22)2-3-25-10-9(23)6(4-21)26-13(10)20-5-17-8-11(20)18-14(15)19-12(8)24/h5-6,9-10,13,21,23H,2-4H2,1H3,(H,16,22)(H3,15,18,19,24)/t6-,9+,10-,13-/m1/s1
InChIKeyQNYKFTSEYTZJRN-LEGDSPTNSA-N
MW368.35 g/mol
LogP-2.53
Rot. Bonds6

About 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide

3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide (PubChem CID 175544394) has the molecular formula C14H20N6O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
PubChem CID175544394
Molecular FormulaC14H20N6O6
Molecular Weight368.35 g/mol
Exact Mass368.14
IUPAC Name3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
SMILESCNC(=O)CCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H20N6O6/c1-16-7(22)2-3-25-10-9(23)6(4-21)26-13(10)20-5-17-8-11(20)18-14(15)19-12(8)24/h5-6,9-10,13,21,23H,2-4H2,1H3,(H,16,22)(H3,15,18,19,24)/t6-,9+,10-,13-/m1/s1
InChIKeyQNYKFTSEYTZJRN-LEGDSPTNSA-N
XLogP-2.53
TPSA177.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534
CID 170845327
CID 170845327
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide?
The IUPAC name of 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide (CID 175544394) is 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide?
The canonical SMILES for 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide is CNC(=O)CCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide?
The InChIKey is QNYKFTSEYTZJRN-LEGDSPTNSA-N. The full InChI is InChI=1S/C14H20N6O6/c1-16-7(22)2-3-25-10-9(23)6(4-21)26-13(10)20-5-17-8-11(20)18-14(15)19-12(8)24/h5-6,9-10,13,21,23H,2-4H2,1H3,(H,16,22)(H3,15,18,19,24)/t6-,9+,10-,13-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide?
3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide has a molecular weight of 368.35 g/mol, XLogP of -2.53, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide is sourced from PubChem (CID 175544394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).