(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol

C12H13N5O3 — CID 10945668

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O
InChIInChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1
InChIKeyXQQIMTUYVDUWKJ-DJLDLDEBSA-N
MW275.27 g/mol
LogP-0.28
Rot. Bonds2

About (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol (PubChem CID 10945668) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol
PubChem CID10945668
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O
InChIInChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1
InChIKeyXQQIMTUYVDUWKJ-DJLDLDEBSA-N
XLogP-0.28
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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dAMP
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N6-Methyladenosine
CID 102175
Dideoxyadenosine
CID 20039

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol (CID 10945668) is (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol is OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol?
The InChIKey is XQQIMTUYVDUWKJ-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol has a molecular weight of 275.27 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolan-3-ol is sourced from PubChem (CID 10945668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).