[[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C18H28FN5O13P2S2 — CID 176612795

About [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612795) has the molecular formula C18H28FN5O13P2S2 and a molecular weight of 667.52 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612795
• Molecular Formula: C18H28FN5O13P2S2
• Molecular Weight: 667.52 g/mol
• Exact Mass: 667.06
• IUPAC Name: [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CN[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1snc2c(N)ncnc12
• InChI: InChI=1S/C18H28FN5O13P2S2/c1-21-9-10(26)6(34-15(9)16-7-8(24-41-16)17(20)23-4-22-7)3-33-39(32,40)37-38(30,31)36-18-13(29)11(27)12(28)14(35-18)5(19)2-25/h4-6,9-15,18,21,25-29H,2-3H2,1H3,(H,30,31)(H,32,40)(H2,20,22,23)/t5-,6+,9+,10+,11?,12?,13?,14?,15+,18?,39?/m0/s1
• InChIKey: BROLZROHVPAELJ-RWUKDYMYSA-N
• XLogP: -2.44
• TPSA: 281.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.52
LogP ≤ 5	-2.44
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 [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612795) is [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CN[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1snc2c(N)ncnc12.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is BROLZROHVPAELJ-RWUKDYMYSA-N. The full InChI is InChI=1S/C18H28FN5O13P2S2/c1-21-9-10(26)6(34-15(9)16-7-8(24-41-16)17(20)23-4-22-7)3-33-39(32,40)37-38(30,31)36-18-13(29)11(27)12(28)14(35-18)5(19)2-25/h4-6,9-15,18,21,25-29H,2-3H2,1H3,(H,30,31)(H,32,40)(H2,20,22,23)/t5-,6+,9+,10+,11?,12?,13?,14?,15+,18?,39?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 667.52 g/mol, XLogP of -2.44, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).