4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol

C14H21N7O3 — CID 77147039

IUPAC4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCC1(N)C(O)C(CO)OC1n1cnc2c(N3CCC3)nc(N)nc21
InChIInChI=1S/C14H21N7O3/c1-14(16)9(23)7(5-22)24-12(14)21-6-17-8-10(20-3-2-4-20)18-13(15)19-11(8)21/h6-7,9,12,22-23H,2-5,16H2,1H3,(H2,15,18,19)
InChIKeyJPXBKNCFDSMMLU-UHFFFAOYSA-N
MW335.37 g/mol
LogP-1.41
Rot. Bonds3

About 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol

4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 77147039) has the molecular formula C14H21N7O3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID77147039
Molecular FormulaC14H21N7O3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Name4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCC1(N)C(O)C(CO)OC1n1cnc2c(N3CCC3)nc(N)nc21
InChIInChI=1S/C14H21N7O3/c1-14(16)9(23)7(5-22)24-12(14)21-6-17-8-10(20-3-2-4-20)18-13(15)19-11(8)21/h6-7,9,12,22-23H,2-5,16H2,1H3,(H2,15,18,19)
InChIKeyJPXBKNCFDSMMLU-UHFFFAOYSA-N
XLogP-1.41
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 66576577
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 56967780
2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
CID 134176318
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 77147039) is 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol is CC1(N)C(O)C(CO)OC1n1cnc2c(N3CCC3)nc(N)nc21.
What is the InChIKey of 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is JPXBKNCFDSMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O3/c1-14(16)9(23)7(5-22)24-12(14)21-6-17-8-10(20-3-2-4-20)18-13(15)19-11(8)21/h6-7,9,12,22-23H,2-5,16H2,1H3,(H2,15,18,19).
What are the key properties of 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 335.37 g/mol, XLogP of -1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 77147039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).