[[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

C20H30FN5O13P2S2 — CID 167121083

About [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

[[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (PubChem CID 167121083) has the molecular formula C20H30FN5O13P2S2 and a molecular weight of 693.56 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
• PubChem CID: 167121083
• Molecular Formula: C20H30FN5O13P2S2
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.07
• IUPAC Name: [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
• SMILES: CN[C@@H]1[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@@H](c2snc3c(N)ncnc23)[C@]1(C)F
• InChI: InChI=1S/C20H30FN5O13P2S2/c1-19(21)15(23-2)7(36-16(19)14-10-11(26-43-14)17(22)25-5-24-10)4-35-41(34,42)39-40(32,33)38-18-9-13(30)12(29)8(6(28)3-27)20(9,31)37-18/h5-9,12-13,15-16,18,23,27-31H,3-4H2,1-2H3,(H,32,33)(H,34,42)(H2,22,24,25)/t6?,7-,8?,9?,12?,13?,15-,16+,18?,19-,20?,41?/m1/s1
• InChIKey: ONYVBTOYJQRVFJ-AJALCTBYSA-N
• XLogP: -1.84
• TPSA: 281.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

The IUPAC name of [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (CID 167121083) is [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

The canonical SMILES for [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is CN[C@@H]1[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@@H](c2snc3c(N)ncnc23)[C@]1(C)F.

What is the InChIKey of [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

The InChIKey is ONYVBTOYJQRVFJ-AJALCTBYSA-N. The full InChI is InChI=1S/C20H30FN5O13P2S2/c1-19(21)15(23-2)7(36-16(19)14-10-11(26-43-14)17(22)25-5-24-10)4-35-41(34,42)39-40(32,33)38-18-9-13(30)12(29)8(6(28)3-27)20(9,31)37-18/h5-9,12-13,15-16,18,23,27-31H,3-4H2,1-2H3,(H,32,33)(H,34,42)(H2,22,24,25)/t6?,7-,8?,9?,12?,13?,15-,16+,18?,19-,20?,41?/m1/s1.

What are the key properties of [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?

[[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate has a molecular weight of 693.56 g/mol, XLogP of -1.84, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 167121083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).