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

C22H26F2N9O7PS — CID 174011421

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

2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 174011421) has the molecular formula C22H26F2N9O7PS and a molecular weight of 629.54 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 174011421
• Molecular Formula: C22H26F2N9O7PS
• Molecular Weight: 629.54 g/mol
• Exact Mass: 629.14
• IUPAC Name: 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](F)[C@H]2P(O)(=S)OCC[C@]2(O)CO[C@@H](n3cc(F)c4c(N)ncnc43)C2)c(=O)[nH]1
• InChI: InChI=1S/C22H26F2N9O7PS/c23-9-4-32(17-12(9)16(25)27-7-28-17)11-3-22(36,6-38-11)1-2-39-41(37,42)15-13(24)10(5-34)40-20(15)33-8-29-14-18(33)30-21(26)31-19(14)35/h4,7-8,10-11,13,15,20,34,36H,1-3,5-6H2,(H,37,42)(H2,25,27,28)(H3,26,30,31,35)/t10?,11-,13-,15-,20-,22-,41?/m1/s1
• InChIKey: BOSJEDSCWCVBAW-SRMCZMDFSA-N
• XLogP: -0.18
• TPSA: 234.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 174011421) is 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](F)[C@H]2P(O)(=S)OCC[C@]2(O)CO[C@@H](n3cc(F)c4c(N)ncnc43)C2)c(=O)[nH]1.

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

The InChIKey is BOSJEDSCWCVBAW-SRMCZMDFSA-N. The full InChI is InChI=1S/C22H26F2N9O7PS/c23-9-4-32(17-12(9)16(25)27-7-28-17)11-3-22(36,6-38-11)1-2-39-41(37,42)15-13(24)10(5-34)40-20(15)33-8-29-14-18(33)30-21(26)31-19(14)35/h4,7-8,10-11,13,15,20,34,36H,1-3,5-6H2,(H,37,42)(H2,25,27,28)(H3,26,30,31,35)/t10?,11-,13-,15-,20-,22-,41?/m1/s1.

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

2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 629.54 g/mol, XLogP of -0.18, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S,4R)-3-[2-[(3R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-3-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 174011421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).