1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone

C12H15N5O4 — CID 59760575

IUPAC1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESCC(=O)[C@H]1OC(n2cnc3c(N)nc(C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O4/c1-4(18)9-7(19)8(20)12(21-9)17-3-14-6-10(13)15-5(2)16-11(6)17/h3,7-9,12,19-20H,1-2H3,(H2,13,15,16)/t7-,8+,9+,12?/m0/s1
InChIKeyGLKSMKZLCJKNEC-QPFYHTCHSA-N
MW293.28 g/mol
LogP-1.07
Rot. Bonds2

About 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone

1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone (PubChem CID 59760575) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
PubChem CID59760575
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESCC(=O)[C@H]1OC(n2cnc3c(N)nc(C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O4/c1-4(18)9-7(19)8(20)12(21-9)17-3-14-6-10(13)15-5(2)16-11(6)17/h3,7-9,12,19-20H,1-2H3,(H2,13,15,16)/t7-,8+,9+,12?/m0/s1
InChIKeyGLKSMKZLCJKNEC-QPFYHTCHSA-N
XLogP-1.07
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178631
(2R,4R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-propan-2-yloxolane-3,4-diol
CID 160993196
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178621
(2S,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 89169431
1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178638
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 123418727
1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178620

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone (CID 59760575) is 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone is CC(=O)[C@H]1OC(n2cnc3c(N)nc(C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone?
The InChIKey is GLKSMKZLCJKNEC-QPFYHTCHSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-4(18)9-7(19)8(20)12(21-9)17-3-14-6-10(13)15-5(2)16-11(6)17/h3,7-9,12,19-20H,1-2H3,(H2,13,15,16)/t7-,8+,9+,12?/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone?
1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone has a molecular weight of 293.28 g/mol, XLogP of -1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone is sourced from PubChem (CID 59760575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).