(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

C12H16FN5O4 — CID 24885223

IUPAC(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)CF
InChIInChI=1S/C12H16FN5O4/c1-14-9-7-10(16-4-15-9)18(5-17-7)11-12(21,3-13)8(20)6(2-19)22-11/h4-6,8,11,19-21H,2-3H2,1H3,(H,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKeyUDXXEQQJIYZRHH-YUTYNTIBSA-N
MW313.29 g/mol
LogP-1.18
Rot. Bonds4

About (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 24885223) has the molecular formula C12H16FN5O4 and a molecular weight of 313.29 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID24885223
Molecular FormulaC12H16FN5O4
Molecular Weight313.29 g/mol
Exact Mass313.12
IUPAC Name(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)CF
InChIInChI=1S/C12H16FN5O4/c1-14-9-7-10(16-4-15-9)18(5-17-7)11-12(21,3-13)8(20)6(2-19)22-11/h4-6,8,11,19-21H,2-3H2,1H3,(H,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKeyUDXXEQQJIYZRHH-YUTYNTIBSA-N
XLogP-1.18
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-4-ethoxy-3-ethyl-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 67846145
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol (CID 24885223) is (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol is CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)CF.
What is the InChIKey of (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is UDXXEQQJIYZRHH-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H16FN5O4/c1-14-9-7-10(16-4-15-9)18(5-17-7)11-12(21,3-13)8(20)6(2-19)22-11/h4-6,8,11,19-21H,2-3H2,1H3,(H,14,15,16)/t6-,8-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 313.29 g/mol, XLogP of -1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 24885223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).