5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C14H16N4O7S — CID 69337758

IUPAC5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC(=O)[C@@]1(O)[C@@H](CO)O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H16N4O7S/c1-5(20)13(23)8(4-19)25-10(14(13,24)6(2)21)18-9-7(26-12(18)22)3-16-11(15)17-9/h3,8,10,19,23-24H,4H2,1-2H3,(H2,15,16,17)/t8-,10-,13-,14+/m1/s1
InChIKeyGACAALRUZNJBHN-NKBRHBOISA-N
MW384.37 g/mol
LogP-2.03
Rot. Bonds4

About 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 69337758) has the molecular formula C14H16N4O7S and a molecular weight of 384.37 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID69337758
Molecular FormulaC14H16N4O7S
Molecular Weight384.37 g/mol
Exact Mass384.07
IUPAC Name5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC(=O)[C@@]1(O)[C@@H](CO)O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H16N4O7S/c1-5(20)13(23)8(4-19)25-10(14(13,24)6(2)21)18-9-7(26-12(18)22)3-16-11(15)17-9/h3,8,10,19,23-24H,4H2,1-2H3,(H2,15,16,17)/t8-,10-,13-,14+/m1/s1
InChIKeyGACAALRUZNJBHN-NKBRHBOISA-N
XLogP-2.03
TPSA177.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 69337758) is 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is CC(=O)[C@@]1(O)[C@@H](CO)O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@@]1(O)C(C)=O.
What is the InChIKey of 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is GACAALRUZNJBHN-NKBRHBOISA-N. The full InChI is InChI=1S/C14H16N4O7S/c1-5(20)13(23)8(4-19)25-10(14(13,24)6(2)21)18-9-7(26-12(18)22)3-16-11(15)17-9/h3,8,10,19,23-24H,4H2,1-2H3,(H2,15,16,17)/t8-,10-,13-,14+/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 384.37 g/mol, XLogP of -2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 69337758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).