2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

C21H24F2N9O8PS — CID 155083029

About 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one

2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (PubChem CID 155083029) has the molecular formula C21H24F2N9O8PS and a molecular weight of 631.52 g/mol. Its IUPAC name is 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• PubChem CID: 155083029
• Molecular Formula: C21H24F2N9O8PS
• Molecular Weight: 631.52 g/mol
• Exact Mass: 631.12
• IUPAC Name: 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@]2(OP(O)(=S)OC[C@H]3OC[C@@](F)(n4ccc5c(N)ncnc54)[C@@H]3O)CO[C@H](CO)[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C21H24F2N9O8PS/c22-13-10(3-33)38-6-21(13,32-8-28-12-17(32)29-19(25)30-18(12)35)40-41(36,42)39-4-11-14(34)20(23,5-37-11)31-2-1-9-15(24)26-7-27-16(9)31/h1-2,7-8,10-11,13-14,33-34H,3-6H2,(H,36,42)(H2,24,26,27)(H3,25,29,30,35)/t10-,11-,13-,14-,20-,21-,41?/m1/s1
• InChIKey: JLNQIAIUICIPKA-MCHXFSFTSA-N
• XLogP: -1.26
• TPSA: 243.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (CID 155083029) is 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@]2(OP(O)(=S)OC[C@H]3OC[C@@](F)(n4ccc5c(N)ncnc54)[C@@H]3O)CO[C@H](CO)[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The InChIKey is JLNQIAIUICIPKA-MCHXFSFTSA-N. The full InChI is InChI=1S/C21H24F2N9O8PS/c22-13-10(3-33)38-6-21(13,32-8-28-12-17(32)29-19(25)30-18(12)35)40-41(36,42)39-4-11-14(34)20(23,5-37-11)31-2-1-9-15(24)26-7-27-16(9)31/h1-2,7-8,10-11,13-14,33-34H,3-6H2,(H,36,42)(H2,24,26,27)(H3,25,29,30,35)/t10-,11-,13-,14-,20-,21-,41?/m1/s1.

What are the key properties of 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one has a molecular weight of 631.52 g/mol, XLogP of -1.26, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(3R,4R,5R)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 155083029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).