(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

C18H27N3O4S — CID 20712955

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2OC(n3ccc(N)nc3=O)CS2)C1
InChIInChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)
InChIKeyQMYKWNYBSBURDT-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.42
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate (PubChem CID 20712955) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
PubChem CID20712955
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2OC(n3ccc(N)nc3=O)CS2)C1
InChIInChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)
InChIKeyQMYKWNYBSBURDT-UHFFFAOYSA-N
XLogP2.42
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate
CID 10091246
2S-isopropyl-5R-methyl-1R-cyclohexyl (2R,5S)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-[1.3]-oxathiolane-2-carboxylate
CID 156614153
(1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 67426481
Emtricitabine menthyl ester
CID 42629214
(2R,5S)-L-Menthol-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate
CID 54236516
(2R,5S)-(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 71262343
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 57383485
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 70700407
(2S,5R)-(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 86327228
5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 53401165
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 56606902
(5-methyl-2-propan-2-ylcyclohexyl) (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 56607876

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate (CID 20712955) is (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2OC(n3ccc(N)nc3=O)CS2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The InChIKey is QMYKWNYBSBURDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 20712955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).