[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate

C16H21N4O7PS — CID 90393004

About [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate (PubChem CID 90393004) has the molecular formula C16H21N4O7PS and a molecular weight of 444.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate
• PubChem CID: 90393004
• Molecular Formula: C16H21N4O7PS
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.09
• IUPAC Name: [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OCCP
• InChI: InChI=1S/C16H21N4O7PS/c1-7(21)25-6-9-11(24-3-4-28)12(26-8(2)22)14(27-9)20-13-10(29-16(20)23)5-18-15(17)19-13/h5,9,11-12,14H,3-4,6,28H2,1-2H3,(H2,17,18,19)/t9-,11+,12-,14-/m1/s1
• InChIKey: RIGCXCPHCJHYQR-RFVSLCSESA-N
• XLogP: 0.09
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate (CID 90393004) is [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OCCP.

What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate?

The InChIKey is RIGCXCPHCJHYQR-RFVSLCSESA-N. The full InChI is InChI=1S/C16H21N4O7PS/c1-7(21)25-6-9-11(24-3-4-28)12(26-8(2)22)14(27-9)20-13-10(29-16(20)23)5-18-15(17)19-13/h5,9,11-12,14H,3-4,6,28H2,1-2H3,(H2,17,18,19)/t9-,11+,12-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate has a molecular weight of 444.41 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 90393004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).