3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione

C12H13N5O3S — CID 91336535

IUPAC3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione
SMILESOC[C@H]1O[C@@H](n2cnc3c2[nH]c(=S)n2ccnc32)C[C@@H]1O
InChIInChI=1S/C12H13N5O3S/c18-4-7-6(19)3-8(20-7)17-5-14-9-10-13-1-2-16(10)12(21)15-11(9)17/h1-2,5-8,18-19H,3-4H2,(H,15,21)/t6-,7+,8+/m0/s1
InChIKeyNRRWDUZWCGYXJT-XLPZGREQSA-N
MW307.34 g/mol
LogP0.38
Rot. Bonds2

About 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione (PubChem CID 91336535) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione.

Molecular Properties

Compound Name3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione
PubChem CID91336535
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione
SMILESOC[C@H]1O[C@@H](n2cnc3c2[nH]c(=S)n2ccnc32)C[C@@H]1O
InChIInChI=1S/C12H13N5O3S/c18-4-7-6(19)3-8(20-7)17-5-14-9-10-13-1-2-16(10)12(21)15-11(9)17/h1-2,5-8,18-19H,3-4H2,(H,15,21)/t6-,7+,8+/m0/s1
InChIKeyNRRWDUZWCGYXJT-XLPZGREQSA-N
XLogP0.38
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Aminopurine riboside
CID 11065406
Ethenodeoxyadenosine
CID 10945668
2'-Deoxynebularine
CID 65148
1,N(6)-Ethenodeoxyadenosine
CID 105116
1,N(6)-Ethenoadenosine
CID 108175
2-Amino-9-(beta-D-2,3-dideoxyribofuranosyl)purine
CID 453099
(2S,3S,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3-ol
CID 466433
(2R,3R,4R,5R)-5-(2-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 10355712
(2R,3R,4S,5R)-2-(8-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 10423080
(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13871075
2-Amino-9-|A-D-ribofuranosylpurine
CID 46780354
8-Azido-2 inverted exclamation marka-deoxyadenosine
CID 68673316

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione?
The IUPAC name of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione (CID 91336535) is 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione.
What is the SMILES notation for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione?
The canonical SMILES for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione is OC[C@H]1O[C@@H](n2cnc3c2[nH]c(=S)n2ccnc32)C[C@@H]1O.
What is the InChIKey of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione?
The InChIKey is NRRWDUZWCGYXJT-XLPZGREQSA-N. The full InChI is InChI=1S/C12H13N5O3S/c18-4-7-6(19)3-8(20-7)17-5-14-9-10-13-1-2-16(10)12(21)15-11(9)17/h1-2,5-8,18-19H,3-4H2,(H,15,21)/t6-,7+,8+/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione?
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione has a molecular weight of 307.34 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purine-5-thione is sourced from PubChem (CID 91336535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).