9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine

C13H19N5O3S — CID 58287941

IUPAC9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine
SMILESCOC[C@H]1S[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OC
InChIInChI=1S/C13H19N5O3S/c1-19-4-7-9(20-2)10(21-3)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H2,14,15,16)/t7-,9?,10+,13-/m1/s1
InChIKeyMGCOALUDYSFRFC-CXOKJZQJSA-N
MW325.39 g/mol
LogP0.70
Rot. Bonds5

About 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine

9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine (PubChem CID 58287941) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine
PubChem CID58287941
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine
SMILESCOC[C@H]1S[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OC
InChIInChI=1S/C13H19N5O3S/c1-19-4-7-9(20-2)10(21-3)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H2,14,15,16)/t7-,9?,10+,13-/m1/s1
InChIKeyMGCOALUDYSFRFC-CXOKJZQJSA-N
XLogP0.70
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)thiolan-3-ol
CID 22844868
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 155196415
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
CID 23358719

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine (CID 58287941) is 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine is COC[C@H]1S[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OC.
What is the InChIKey of 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine?
The InChIKey is MGCOALUDYSFRFC-CXOKJZQJSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-19-4-7-9(20-2)10(21-3)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H2,14,15,16)/t7-,9?,10+,13-/m1/s1.
What are the key properties of 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine?
9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine has a molecular weight of 325.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine is sourced from PubChem (CID 58287941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).