(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol

C13H20N6O3 — CID 167334641

IUPAC(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(C)C
InChIInChI=1S/C13H20N6O3/c1-13(2)8(21)6(4-20)22-11(13)19-5-16-7-9(15-3)17-12(14)18-10(7)19/h5-6,8,11,20-21H,4H2,1-3H3,(H3,14,15,17,18)/t6-,8-,11-/m1/s1
InChIKeyIYLPRJVTVVJWFG-AZTOOPQRSA-N
MW308.34 g/mol
LogP-0.27
Rot. Bonds3

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

(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol (PubChem CID 167334641) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
PubChem CID167334641
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(C)C
InChIInChI=1S/C13H20N6O3/c1-13(2)8(21)6(4-20)22-11(13)19-5-16-7-9(15-3)17-12(14)18-10(7)19/h5-6,8,11,20-21H,4H2,1-3H3,(H3,14,15,17,18)/t6-,8-,11-/m1/s1
InChIKeyIYLPRJVTVVJWFG-AZTOOPQRSA-N
XLogP-0.27
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 156841872
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide
CID 57039161
(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol (CID 167334641) is (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(C)C.
What is the InChIKey of (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol?
The InChIKey is IYLPRJVTVVJWFG-AZTOOPQRSA-N. The full InChI is InChI=1S/C13H20N6O3/c1-13(2)8(21)6(4-20)22-11(13)19-5-16-7-9(15-3)17-12(14)18-10(7)19/h5-6,8,11,20-21H,4H2,1-3H3,(H3,14,15,17,18)/t6-,8-,11-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol?
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol has a molecular weight of 308.34 g/mol, XLogP of -0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol is sourced from PubChem (CID 167334641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).