4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one

C16H27N3O3S2 — CID 153455739

IUPAC4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one
SMILESCCC[C@H]1O[C@@H](n2ccc(N)nc2=O)CC1OCSSC(C)(C)C
InChIInChI=1S/C16H27N3O3S2/c1-5-6-11-12(21-10-23-24-16(2,3)4)9-14(22-11)19-8-7-13(17)18-15(19)20/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H2,17,18,20)/t11-,12?,14-/m1/s1
InChIKeyCZNYGYQLLHVGMY-YXHCSQSYSA-N
MW373.54 g/mol
LogP3.44
Rot. Bonds7

About 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one (PubChem CID 153455739) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one
PubChem CID153455739
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Name4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one
SMILESCCC[C@H]1O[C@@H](n2ccc(N)nc2=O)CC1OCSSC(C)(C)C
InChIInChI=1S/C16H27N3O3S2/c1-5-6-11-12(21-10-23-24-16(2,3)4)9-14(22-11)19-8-7-13(17)18-15(19)20/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H2,17,18,20)/t11-,12?,14-/m1/s1
InChIKeyCZNYGYQLLHVGMY-YXHCSQSYSA-N
XLogP3.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.44
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

4-amino-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58332720
4-amino-1-[(2R,5R)-4-pentoxy-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 69432831
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160748613
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006
4-amino-1-[5-(2-hydroxyethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]pyrimidin-2-one
CID 169132155
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
4-amino-1-[(2S,4S,5R)-5-(hydroxymethyl)-4-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 10332688
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one (CID 153455739) is 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one is CCC[C@H]1O[C@@H](n2ccc(N)nc2=O)CC1OCSSC(C)(C)C.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is CZNYGYQLLHVGMY-YXHCSQSYSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-5-6-11-12(21-10-23-24-16(2,3)4)9-14(22-11)19-8-7-13(17)18-15(19)20/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H2,17,18,20)/t11-,12?,14-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 373.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 153455739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).