[(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-methylpentanoate

C18H28N6O6S — CID 10127591

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-methylpentanoate
SMILESCCC(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/C18H28N6O6S/c1-5-7(2)9(19)16(27)29-6-8-10(25)11(26)15(30-8)24-14-12(31-18(24)28)13(23(3)4)21-17(20)22-14/h7-11,15,25-26H,5-6,19H2,1-4H3,(H2,20,21,22)/t7?,8-,9+,10-,11-,15-/m1/s1
InChIKeyTVDYCAUESNNJKO-DXIMVABNSA-N
MW456.53 g/mol
LogP-0.96
Rot. Bonds7

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-methylpentanoate

[(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-methylpentanoate (PubChem CID 10127591) has the molecular formula C18H28N6O6S and a molecular weight of 456.53 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-methylpentanoate.

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-methylpentanoate
PubChem CID10127591
Molecular FormulaC18H28N6O6S
Molecular Weight456.53 g/mol
Exact Mass456.18
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-methylpentanoate
SMILESCCC(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/C18H28N6O6S/c1-5-7(2)9(19)16(27)29-6-8-10(25)11(26)15(30-8)24-14-12(31-18(24)28)13(23(3)4)21-17(20)22-14/h7-11,15,25-26H,5-6,19H2,1-4H3,(H2,20,21,22)/t7?,8-,9+,10-,11-,15-/m1/s1
InChIKeyTVDYCAUESNNJKO-DXIMVABNSA-N
XLogP-0.96
TPSA179.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 5-0.96
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-methylpentanoate 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-methylpentanoate?
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-methylpentanoate (CID 10127591) 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-methylpentanoate.
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-methylpentanoate?
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-methylpentanoate is CCC(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-methylpentanoate?
The InChIKey is TVDYCAUESNNJKO-DXIMVABNSA-N. The full InChI is InChI=1S/C18H28N6O6S/c1-5-7(2)9(19)16(27)29-6-8-10(25)11(26)15(30-8)24-14-12(31-18(24)28)13(23(3)4)21-17(20)22-14/h7-11,15,25-26H,5-6,19H2,1-4H3,(H2,20,21,22)/t7?,8-,9+,10-,11-,15-/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-methylpentanoate?
[(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-methylpentanoate has a molecular weight of 456.53 g/mol, XLogP of -0.96, 7 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-methylpentanoate is sourced from PubChem (CID 10127591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).