[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate

C24H20N4O7S2 — CID 137108703

IUPAC[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc2c(sc(=O)n2[C@@H]2O[C@H](COC(=O)c3ccccc3)C[C@H]2OC(=S)Oc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H20N4O7S2/c25-22-26-18-17(19(29)27-22)37-23(31)28(18)20-16(35-24(36)34-14-9-5-2-6-10-14)11-15(33-20)12-32-21(30)13-7-3-1-4-8-13/h1-10,15-16,20H,11-12H2,(H3,25,26,27,29)/t15-,16+,20+/m0/s1
InChIKeyNXHSXOVTUKFTFF-RZQQEMMASA-N
MW540.58 g/mol
LogP2.62
Rot. Bonds6

About [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate

[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate (PubChem CID 137108703) has the molecular formula C24H20N4O7S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate
PubChem CID137108703
Molecular FormulaC24H20N4O7S2
Molecular Weight540.58 g/mol
Exact Mass540.08
IUPAC Name[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc2c(sc(=O)n2[C@@H]2O[C@H](COC(=O)c3ccccc3)C[C@H]2OC(=S)Oc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H20N4O7S2/c25-22-26-18-17(19(29)27-22)37-23(31)28(18)20-16(35-24(36)34-14-9-5-2-6-10-14)11-15(33-20)12-32-21(30)13-7-3-1-4-8-13/h1-10,15-16,20H,11-12H2,(H3,25,26,27,29)/t15-,16+,20+/m0/s1
InChIKeyNXHSXOVTUKFTFF-RZQQEMMASA-N
XLogP2.62
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 135453230
[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 137297180
[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate
CID 145185603
O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 158056590
5-amino-3-[(2R,3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137190221
[(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] acetate
CID 159099444
2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
CID 175110755
5-amino-3-[(2R,3S,5R)-5-ethyl-3-(2-hydroxypropan-2-yl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 162121995
5-amino-7-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-2-one;5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 157286889
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775164

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate (CID 137108703) is [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate is Nc1nc2c(sc(=O)n2[C@@H]2O[C@H](COC(=O)c3ccccc3)C[C@H]2OC(=S)Oc2ccccc2)c(=O)[nH]1.
What is the InChIKey of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is NXHSXOVTUKFTFF-RZQQEMMASA-N. The full InChI is InChI=1S/C24H20N4O7S2/c25-22-26-18-17(19(29)27-22)37-23(31)28(18)20-16(35-24(36)34-14-9-5-2-6-10-14)11-15(33-20)12-32-21(30)13-7-3-1-4-8-13/h1-10,15-16,20H,11-12H2,(H3,25,26,27,29)/t15-,16+,20+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 540.58 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137108703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).