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

C19H28N6O6S — CID 10238687

IUPAC[(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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(N4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H28N6O6S/c1-8(2)10(20)17(28)30-7-9-11(26)12(27)16(31-9)25-15-13(32-19(25)29)14(22-18(21)23-15)24-5-3-4-6-24/h8-12,16,26-27H,3-7,20H2,1-2H3,(H2,21,22,23)/t9-,10+,11-,12-,16-/m1/s1
InChIKeyAEVPFCBWVZLPKJ-DNTKXJSJSA-N
MW468.54 g/mol
LogP-0.82
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 10238687) has the molecular formula C19H28N6O6S and a molecular weight of 468.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID10238687
Molecular FormulaC19H28N6O6S
Molecular Weight468.54 g/mol
Exact Mass468.18
IUPAC Name[(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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(N4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H28N6O6S/c1-8(2)10(20)17(28)30-7-9-11(26)12(27)16(31-9)25-15-13(32-19(25)29)14(22-18(21)23-15)24-5-3-4-6-24/h8-12,16,26-27H,3-7,20H2,1-2H3,(H2,21,22,23)/t9-,10+,11-,12-,16-/m1/s1
InChIKeyAEVPFCBWVZLPKJ-DNTKXJSJSA-N
XLogP-0.82
TPSA179.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 10238687) is [(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[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(N4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is AEVPFCBWVZLPKJ-DNTKXJSJSA-N. The full InChI is InChI=1S/C19H28N6O6S/c1-8(2)10(20)17(28)30-7-9-11(26)12(27)16(31-9)25-15-13(32-19(25)29)14(22-18(21)23-15)24-5-3-4-6-24/h8-12,16,26-27H,3-7,20H2,1-2H3,(H2,21,22,23)/t9-,10+,11-,12-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-amino-2-oxo-7-pyrrolidin-1-yl-[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-2-oxo-7-pyrrolidin-1-yl-[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 468.54 g/mol, XLogP of -0.82, 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-2-oxo-7-pyrrolidin-1-yl-[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 10238687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).