(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C12H17FN6O3 — CID 134165870

IUPAC(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H17FN6O3/c1-18(2)9-7-10(17-12(14)16-9)19(4-15-7)11-6(13)8(21)5(3-20)22-11/h4-6,8,11,20-21H,3H2,1-2H3,(H2,14,16,17)/t5-,6+,8-,11-/m1/s1
InChIKeyKPARWUJDCIURDN-WCGPTHBMSA-N
MW312.31 g/mol
LogP-0.94
Rot. Bonds3

About (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 134165870) has the molecular formula C12H17FN6O3 and a molecular weight of 312.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID134165870
Molecular FormulaC12H17FN6O3
Molecular Weight312.31 g/mol
Exact Mass312.13
IUPAC Name(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H17FN6O3/c1-18(2)9-7-10(17-12(14)16-9)19(4-15-7)11-6(13)8(21)5(3-20)22-11/h4-6,8,11,20-21H,3H2,1-2H3,(H2,14,16,17)/t5-,6+,8-,11-/m1/s1
InChIKeyKPARWUJDCIURDN-WCGPTHBMSA-N
XLogP-0.94
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 67910456
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N,6-N-dimethylpurine-2,6-diamine
CID 134165908
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165851
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 134165870) is (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KPARWUJDCIURDN-WCGPTHBMSA-N. The full InChI is InChI=1S/C12H17FN6O3/c1-18(2)9-7-10(17-12(14)16-9)19(4-15-7)11-6(13)8(21)5(3-20)22-11/h4-6,8,11,20-21H,3H2,1-2H3,(H2,14,16,17)/t5-,6+,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 312.31 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 134165870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).