[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid

C22H28FN9O11P2S3 — CID 175630666

About [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid

[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid (PubChem CID 175630666) has the molecular formula C22H28FN9O11P2S3 and a molecular weight of 771.66 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
• PubChem CID: 175630666
• Molecular Formula: C22H28FN9O11P2S3
• Molecular Weight: 771.66 g/mol
• Exact Mass: 771.05
• IUPAC Name: [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
• SMILES: COCC1[C@@H](OP(O)(=S)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)S
• InChI: InChI=1S/C22H28FN9O11P2S3/c1-38-4-9-11(5-39-44(35,36)46)42-20(32-17-14(48-22(32)34)18(33)30-21(25)29-17)13(9)43-45(37,47)40-3-8-2-10(23)19(41-8)31-7-28-12-15(24)26-6-27-16(12)31/h6-11,13,19-20H,2-5H2,1H3,(H,37,47)(H2,24,26,27)(H2,35,36,46)(H3,25,29,30,33)/t8-,9?,10+,11+,13+,19+,20+,45?/m0/s1
• InChIKey: IVDVGYCPZQJVKR-YRCMSKGRSA-N
• XLogP: 0.60
• TPSA: 276.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.66
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

The IUPAC name of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid (CID 175630666) is [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid.

What is the SMILES notation for [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

The canonical SMILES for [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid is COCC1[C@@H](OP(O)(=S)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)S.

What is the InChIKey of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

The InChIKey is IVDVGYCPZQJVKR-YRCMSKGRSA-N. The full InChI is InChI=1S/C22H28FN9O11P2S3/c1-38-4-9-11(5-39-44(35,36)46)42-20(32-17-14(48-22(32)34)18(33)30-21(25)29-17)13(9)43-45(37,47)40-3-8-2-10(23)19(41-8)31-7-28-12-15(24)26-6-27-16(12)31/h6-11,13,19-20H,2-5H2,1H3,(H,37,47)(H2,24,26,27)(H2,35,36,46)(H3,25,29,30,33)/t8-,9?,10+,11+,13+,19+,20+,45?/m0/s1.

What are the key properties of [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid has a molecular weight of 771.66 g/mol, XLogP of 0.60, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid is sourced from PubChem (CID 175630666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).