1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone

C12H15N5O3 — CID 11818236

IUPAC1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](n2cnc3cnc(N)nc32)O[C@@H]1CO
InChIInChI=1S/C12H15N5O3/c1-6(19)7-2-10(20-9(7)4-18)17-5-15-8-3-14-12(13)16-11(8)17/h3,5,7,9-10,18H,2,4H2,1H3,(H2,13,14,16)/t7-,9-,10-/m1/s1
InChIKeyIXRIPUNQCJIZIZ-SZEHBUNVSA-N
MW277.28 g/mol
LogP-0.11
Rot. Bonds3

About 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone

1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone (PubChem CID 11818236) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone
PubChem CID11818236
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](n2cnc3cnc(N)nc32)O[C@@H]1CO
InChIInChI=1S/C12H15N5O3/c1-6(19)7-2-10(20-9(7)4-18)17-5-15-8-3-14-12(13)16-11(8)17/h3,5,7,9-10,18H,2,4H2,1H3,(H2,13,14,16)/t7-,9-,10-/m1/s1
InChIKeyIXRIPUNQCJIZIZ-SZEHBUNVSA-N
XLogP-0.11
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
CID 135494503
[(2R,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 102355348
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
[2-(2-aminopurin-9-yl)-3-(hydroxymethyl)cyclopropyl]methanol
CID 57158718
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3S,5S)-5-(2-aminopurin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 102301563
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940460
9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135497016
[(2R,3S,5R)-5-[2-amino-6-(propylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703963

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone (CID 11818236) is 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone is CC(=O)[C@H]1C[C@H](n2cnc3cnc(N)nc32)O[C@@H]1CO.
What is the InChIKey of 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone?
The InChIKey is IXRIPUNQCJIZIZ-SZEHBUNVSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-6(19)7-2-10(20-9(7)4-18)17-5-15-8-3-14-12(13)16-11(8)17/h3,5,7,9-10,18H,2,4H2,1H3,(H2,13,14,16)/t7-,9-,10-/m1/s1.
What are the key properties of 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone?
1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone has a molecular weight of 277.28 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 11818236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).