2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one

C12H16N6O5 — CID 137083331

IUPAC2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one
SMILESCNCC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N6O5/c1-14-2-4(19)8-6(20)7(21)11(23-8)18-3-15-5-9(18)16-12(13)17-10(5)22/h3,6-8,11,14,20-21H,2H2,1H3,(H3,13,16,17,22)/t6-,7+,8+,11+/m0/s1
InChIKeyIFTUKSWIWNUCOV-PRKAOEEVSA-N
MW324.30 g/mol
LogP-2.89
Rot. Bonds4

About 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 137083331) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID137083331
Molecular FormulaC12H16N6O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one
SMILESCNCC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N6O5/c1-14-2-4(19)8-6(20)7(21)11(23-8)18-3-15-5-9(18)16-12(13)17-10(5)22/h3,6-8,11,14,20-21H,2H2,1H3,(H3,13,16,17,22)/t6-,7+,8+,11+/m0/s1
InChIKeyIFTUKSWIWNUCOV-PRKAOEEVSA-N
XLogP-2.89
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one
CID 140578438
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one
CID 176543877
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
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,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 170548836

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one (CID 137083331) is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one is CNCC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is IFTUKSWIWNUCOV-PRKAOEEVSA-N. The full InChI is InChI=1S/C12H16N6O5/c1-14-2-4(19)8-6(20)7(21)11(23-8)18-3-15-5-9(18)16-12(13)17-10(5)22/h3,6-8,11,14,20-21H,2H2,1H3,(H3,13,16,17,22)/t6-,7+,8+,11+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 324.30 g/mol, XLogP of -2.89, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[2-(methylamino)acetyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137083331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).