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

C12H16N4O4S — CID 58076121

IUPAC5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2c(=O)sc3c(C)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O4S/c1-3-5-6(17)7(18)10(20-5)16-9-8(21-12(16)19)4(2)14-11(13)15-9/h5-7,10,17-18H,3H2,1-2H3,(H2,13,14,15)/t5-,6-,7-,10-/m1/s1
InChIKeyXYDLEPFMBHFXDP-DAGMQNCNSA-N
MW312.35 g/mol
LogP-0.23
Rot. Bonds2

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

5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 58076121) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID58076121
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2c(=O)sc3c(C)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O4S/c1-3-5-6(17)7(18)10(20-5)16-9-8(21-12(16)19)4(2)14-11(13)15-9/h5-7,10,17-18H,3H2,1-2H3,(H2,13,14,15)/t5-,6-,7-,10-/m1/s1
InChIKeyXYDLEPFMBHFXDP-DAGMQNCNSA-N
XLogP-0.23
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 58076121) is 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one is CC[C@H]1O[C@@H](n2c(=O)sc3c(C)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is XYDLEPFMBHFXDP-DAGMQNCNSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-3-5-6(17)7(18)10(20-5)16-9-8(21-12(16)19)4(2)14-11(13)15-9/h5-7,10,17-18H,3H2,1-2H3,(H2,13,14,15)/t5-,6-,7-,10-/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 312.35 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58076121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).