[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C17H26N6O6S — CID 10127402

IUPAC[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(N(C)C)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26N6O6S/c1-6(2)8(18)15(26)28-5-7-9(24)10(25)14(29-7)23-13-11(30-17(23)27)12(22(3)4)20-16(19)21-13/h6-10,14,24-25H,5,18H2,1-4H3,(H2,19,20,21)/t7-,8+,9-,10-,14-/m1/s1
InChIKeyDXCMYTXPMJYFNL-AIYANJPJSA-N
MW442.50 g/mol
LogP-1.35
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 10127402) has the molecular formula C17H26N6O6S and a molecular weight of 442.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID10127402
Molecular FormulaC17H26N6O6S
Molecular Weight442.50 g/mol
Exact Mass442.16
IUPAC Name[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(N(C)C)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26N6O6S/c1-6(2)8(18)15(26)28-5-7-9(24)10(25)14(29-7)23-13-11(30-17(23)27)12(22(3)4)20-16(19)21-13/h6-10,14,24-25H,5,18H2,1-4H3,(H2,19,20,21)/t7-,8+,9-,10-,14-/m1/s1
InChIKeyDXCMYTXPMJYFNL-AIYANJPJSA-N
XLogP-1.35
TPSA179.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 10127402) is [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(N(C)C)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is DXCMYTXPMJYFNL-AIYANJPJSA-N. The full InChI is InChI=1S/C17H26N6O6S/c1-6(2)8(18)15(26)28-5-7-9(24)10(25)14(29-7)23-13-11(30-17(23)27)12(22(3)4)20-16(19)21-13/h6-10,14,24-25H,5,18H2,1-4H3,(H2,19,20,21)/t7-,8+,9-,10-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 442.50 g/mol, XLogP of -1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 10127402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).