9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one

C18H28N4O3S2 — CID 158497283

IUPAC9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESCCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1OCSSC(C)(C)C
InChIInChI=1S/C18H28N4O3S2/c1-6-7-12-13(24-10-26-27-18(3,4)5)8-14(25-12)22-9-19-15-16(22)20-11(2)21-17(15)23/h9,12-14H,6-8,10H2,1-5H3,(H,20,21,23)/t12-,13?,14-/m1/s1
InChIKeyBSANYYZBJVPWTD-WYAMFQBQSA-N
MW412.58 g/mol
LogP4.04
Rot. Bonds7

About 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one

9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 158497283) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one
PubChem CID158497283
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESCCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1OCSSC(C)(C)C
InChIInChI=1S/C18H28N4O3S2/c1-6-7-12-13(24-10-26-27-18(3,4)5)8-14(25-12)22-9-19-15-16(22)20-11(2)21-17(15)23/h9,12-14H,6-8,10H2,1-5H3,(H,20,21,23)/t12-,13?,14-/m1/s1
InChIKeyBSANYYZBJVPWTD-WYAMFQBQSA-N
XLogP4.04
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 176838032
4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one
CID 153455739
N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 153455770
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174031329
tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 165086787
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
CID 170975337
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136932837

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one (CID 158497283) is 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one is CCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1OCSSC(C)(C)C.
What is the InChIKey of 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one?
The InChIKey is BSANYYZBJVPWTD-WYAMFQBQSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c1-6-7-12-13(24-10-26-27-18(3,4)5)8-14(25-12)22-9-19-15-16(22)20-11(2)21-17(15)23/h9,12-14H,6-8,10H2,1-5H3,(H,20,21,23)/t12-,13?,14-/m1/s1.
What are the key properties of 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one?
9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 412.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 158497283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).