3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one

C12H13N5O5 — CID 54592366

IUPAC3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one
SMILESO=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccn12
InChIInChI=1S/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9-13-1-2-16(9)12(21)15-10(6)17/h1-2,4-5,7-8,11,18-20H,3H2,(H,15,21)/t5-,7-,8-,11-/m1/s1
InChIKeyXWVXFJPTGUOUKA-IOSLPCCCSA-N
MW307.27 g/mol
LogP-2.02
Rot. Bonds2

About 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one (PubChem CID 54592366) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one
PubChem CID54592366
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one
SMILESO=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccn12
InChIInChI=1S/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9-13-1-2-16(9)12(21)15-10(6)17/h1-2,4-5,7-8,11,18-20H,3H2,(H,15,21)/t5-,7-,8-,11-/m1/s1
InChIKeyXWVXFJPTGUOUKA-IOSLPCCCSA-N
XLogP-2.02
TPSA137.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

Nebularine
CID 68368
9-Pentofuranosyl-9H-purine
CID 248425
2-Aminopurine riboside
CID 11065406
Ethenodeoxyadenosine
CID 10945668
Etheno-AMP
CID 161948
N-Methyl-2-(1H-1,2,3-triazol-1-yl)adenosine
CID 16094546
(2R,3R,5S)-5-(hydroxymethyl)-2-purin-9-yloxolan-3-ol
CID 67459981
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70687497
Wyosine
CID 171185
3H-Diimidazo[1,5'-d]pyrimidin-9-one, 4,9-dihydro-4,6-dimethyl-3-B-D-ribofuranosyl-
CID 363427
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methyl-imidazo[1,2-c]pyrimidin-5-one
CID 5272203
1,N(6)-Ethenodeoxyadenosine
CID 105116

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one?
The IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one (CID 54592366) is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one?
The canonical SMILES for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one is O=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccn12.
What is the InChIKey of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one?
The InChIKey is XWVXFJPTGUOUKA-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9-13-1-2-16(9)12(21)15-10(6)17/h1-2,4-5,7-8,11,18-20H,3H2,(H,15,21)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one?
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one has a molecular weight of 307.27 g/mol, XLogP of -2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[2,1-f]purin-5-one is sourced from PubChem (CID 54592366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).