5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H26F2N10O8P2S3 — CID 140899319

About 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 140899319) has the molecular formula C21H26F2N10O8P2S3 and a molecular weight of 742.65 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 140899319
• Molecular Formula: C21H26F2N10O8P2S3
• Molecular Weight: 742.65 g/mol
• Exact Mass: 742.05
• IUPAC Name: 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: COP(=O)(S)OC[C@H]1S[C@@H](n2nnc3c(=O)[nH]c(N)nc32)[C@H](OP(O)(=S)OC[C@@H]2C[C@H](F)[C@H](n3ccc4c(N)ncnc43)O2)[C@@H]1F
• InChI: InChI=1S/C21H26F2N10O8P2S3/c1-37-42(35,44)39-6-11-12(23)14(20(46-11)33-17-13(30-31-33)18(34)29-21(25)28-17)41-43(36,45)38-5-8-4-10(22)19(40-8)32-3-2-9-15(24)26-7-27-16(9)32/h2-3,7-8,10-12,14,19-20H,4-6H2,1H3,(H,35,44)(H,36,45)(H2,24,26,27)(H3,25,28,29,34)/t8-,10-,11+,12+,14+,19+,20+,42?,43?/m0/s1
• InChIKey: NLRASNLGMAGQFD-IGWMBBMUSA-N
• XLogP: 2.02
• TPSA: 242.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.65
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 140899319) is 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is COP(=O)(S)OC[C@H]1S[C@@H](n2nnc3c(=O)[nH]c(N)nc32)[C@H](OP(O)(=S)OC[C@@H]2C[C@H](F)[C@H](n3ccc4c(N)ncnc43)O2)[C@@H]1F.

What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is NLRASNLGMAGQFD-IGWMBBMUSA-N. The full InChI is InChI=1S/C21H26F2N10O8P2S3/c1-37-42(35,44)39-6-11-12(23)14(20(46-11)33-17-13(30-31-33)18(34)29-21(25)28-17)41-43(36,45)38-5-8-4-10(22)19(40-8)32-3-2-9-15(24)26-7-27-16(9)32/h2-3,7-8,10-12,14,19-20H,4-6H2,1H3,(H,35,44)(H,36,45)(H2,24,26,27)(H3,25,28,29,34)/t8-,10-,11+,12+,14+,19+,20+,42?,43?/m0/s1.

What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 742.65 g/mol, XLogP of 2.02, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(2R,3R,4S,5R)-3-[[(2S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-[[methoxy(sulfanyl)phosphoryl]oxymethyl]thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 140899319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).