5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate

C51H58N12O17S3 — CID 162051441

IUPAC5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate
SMILESC=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O.C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](CO)[C@@](C)(OC)[C@H]1O.C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@](C)(O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H24N4O7S.C13H18N4O5S.C12H16N4O5S/c1-14-30(20-18(38-14)21(31)29-25(27)28-20)22-19(37-24(33)16-11-7-4-8-12-16)26(2,34)17(36-22)13-35-23(32)15-9-5-3-6-10-15;1-5-17(9-7(23-5)10(20)16-12(14)15-9)11-8(19)13(2,21-3)6(4-18)22-11;1-4-16(8-6(22-4)9(19)15-11(13)14-8)10-7(18)12(2,20)5(3-17)21-10/h3-12,17,19,22,34H,1,13H2,2H3,(H3,27,28,29,31);6,8,11,18-19H,1,4H2,2-3H3,(H3,14,15,16,20);5,7,10,17-18,20H,1,3H2,2H3,(H3,13,14,15,19)/t17-,19+,22-,26-;6-,8+,11-,13-;5-,7+,10-,12-/m111/s1
InChIKeyYYPGJLPAGWHMFR-AVORNBFUSA-N
MW1207.29 g/mol
LogP0.08
Rot. Bonds11

About 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate (PubChem CID 162051441) has the molecular formula C51H58N12O17S3 and a molecular weight of 1207.29 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate
PubChem CID162051441
Molecular FormulaC51H58N12O17S3
Molecular Weight1207.29 g/mol
Exact Mass1206.32
IUPAC Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate
SMILESC=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O.C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](CO)[C@@](C)(OC)[C@H]1O.C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@](C)(O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H24N4O7S.C13H18N4O5S.C12H16N4O5S/c1-14-30(20-18(38-14)21(31)29-25(27)28-20)22-19(37-24(33)16-11-7-4-8-12-16)26(2,34)17(36-22)13-35-23(32)15-9-5-3-6-10-15;1-5-17(9-7(23-5)10(20)16-12(14)15-9)11-8(19)13(2,21-3)6(4-18)22-11;1-4-16(8-6(22-4)9(19)15-11(13)14-8)10-7(18)12(2,20)5(3-17)21-10/h3-12,17,19,22,34H,1,13H2,2H3,(H3,27,28,29,31);6,8,11,18-19H,1,4H2,2-3H3,(H3,14,15,16,20);5,7,10,17-18,20H,1,3H2,2H3,(H3,13,14,15,19)/t17-,19+,22-,26-;6-,8+,11-,13-;5-,7+,10-,12-/m111/s1
InChIKeyYYPGJLPAGWHMFR-AVORNBFUSA-N
XLogP0.08
TPSA435.93 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.29
LogP ≤ 50.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(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
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 163956962
[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
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 22887290
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate (CID 162051441) is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate is C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O.C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](CO)[C@@](C)(OC)[C@H]1O.C=C1Sc2c(nc(N)[nH]c2=O)N1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@](C)(O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
The InChIKey is YYPGJLPAGWHMFR-AVORNBFUSA-N. The full InChI is InChI=1S/C26H24N4O7S.C13H18N4O5S.C12H16N4O5S/c1-14-30(20-18(38-14)21(31)29-25(27)28-20)22-19(37-24(33)16-11-7-4-8-12-16)26(2,34)17(36-22)13-35-23(32)15-9-5-3-6-10-15;1-5-17(9-7(23-5)10(20)16-12(14)15-9)11-8(19)13(2,21-3)6(4-18)22-11;1-4-16(8-6(22-4)9(19)15-11(13)14-8)10-7(18)12(2,20)5(3-17)21-10/h3-12,17,19,22,34H,1,13H2,2H3,(H3,27,28,29,31);6,8,11,18-19H,1,4H2,2-3H3,(H3,14,15,16,20);5,7,10,17-18,20H,1,3H2,2H3,(H3,13,14,15,19)/t17-,19+,22-,26-;6-,8+,11-,13-;5-,7+,10-,12-/m111/s1.
What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate has a molecular weight of 1207.29 g/mol, XLogP of 0.08, 11 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 162051441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).