(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol

C15H16N8O3 — CID 44579158

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cc(Cn3cnc4c3ncn3ccnc43)nn2)C[C@@H]1O
InChIInChI=1S/C15H16N8O3/c24-6-11-10(25)3-12(26-11)23-5-9(19-20-23)4-22-7-17-13-14-16-1-2-21(14)8-18-15(13)22/h1-2,5,7-8,10-12,24-25H,3-4,6H2/t10-,11+,12+/m0/s1
InChIKeyNMIOKELSQGWKAL-QJPTWQEYSA-N
MW356.35 g/mol
LogP-0.64
Rot. Bonds4

About (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol (PubChem CID 44579158) has the molecular formula C15H16N8O3 and a molecular weight of 356.35 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol
PubChem CID44579158
Molecular FormulaC15H16N8O3
Molecular Weight356.35 g/mol
Exact Mass356.13
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cc(Cn3cnc4c3ncn3ccnc43)nn2)C[C@@H]1O
InChIInChI=1S/C15H16N8O3/c24-6-11-10(25)3-12(26-11)23-5-9(19-20-23)4-22-7-17-13-14-16-1-2-21(14)8-18-15(13)22/h1-2,5,7-8,10-12,24-25H,3-4,6H2/t10-,11+,12+/m0/s1
InChIKeyNMIOKELSQGWKAL-QJPTWQEYSA-N
XLogP-0.64
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

Nebularine
CID 68368
9-Pentofuranosyl-9H-purine
CID 248425
Ethenodeoxyadenosine
CID 10945668
8-Azanebularine
CID 10106291
epsilon-Atp
CID 14130517
Etheno-AMP
CID 161948
(2R,3R,4S,5R)-2-(6-(cyclopentylamino)-2-(1H-pyrazol-1-yl)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 11978421
N-Methyl-2-(1H-1,2,3-triazol-1-yl)adenosine
CID 16094546
2-(4-Butyl-1H-1,2,3-triazol-1-yl)-N-methyladenosine
CID 16094547
(2R,3R,4S,5R)-2-[2-[4-[(dimethylamino)methyl]triazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 16094548
2-(4-Ethyl-1H-1,2,3-triazol-1-yl)-N-methyladenosine
CID 16094562
2-[4-(2-Hydroxyethyl)-1H-1,2,3-triazol-1-yl]-N-methyladenosine
CID 16094563

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol (CID 44579158) is (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol is OC[C@H]1O[C@@H](n2cc(Cn3cnc4c3ncn3ccnc43)nn2)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol?
The InChIKey is NMIOKELSQGWKAL-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H16N8O3/c24-6-11-10(25)3-12(26-11)23-5-9(19-20-23)4-22-7-17-13-14-16-1-2-21(14)8-18-15(13)22/h1-2,5,7-8,10-12,24-25H,3-4,6H2/t10-,11+,12+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol has a molecular weight of 356.35 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 44579158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).