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

C22H27FN9O7PS — CID 137149411

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

2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137149411) has the molecular formula C22H27FN9O7PS and a molecular weight of 611.55 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137149411
• Molecular Formula: C22H27FN9O7PS
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.15
• IUPAC Name: 2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: C[C@]1(COP(O)(=S)[C@@H]2[C@@H](F)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](n2ccc3c(N)ncnc32)C[C@@H]1O
• InChI: InChI=1S/C22H27FN9O7PS/c1-22(11(34)4-12(39-22)31-3-2-9-16(24)26-7-27-17(9)31)6-37-40(36,41)15-13(23)10(5-33)38-20(15)32-8-28-14-18(32)29-21(25)30-19(14)35/h2-3,7-8,10-13,15,20,33-34H,4-6H2,1H3,(H,36,41)(H2,24,26,27)(H3,25,29,30,35)/t10-,11+,12-,13+,15-,20-,22-,40?/m1/s1
• InChIKey: AJJQXIFEUSIBBT-WKYQUWKZSA-N
• XLogP: -0.32
• TPSA: 234.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	-0.32
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,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137149411) is 2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is C[C@]1(COP(O)(=S)[C@@H]2[C@@H](F)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](n2ccc3c(N)ncnc32)C[C@@H]1O.

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

The InChIKey is AJJQXIFEUSIBBT-WKYQUWKZSA-N. The full InChI is InChI=1S/C22H27FN9O7PS/c1-22(11(34)4-12(39-22)31-3-2-9-16(24)26-7-27-17(9)31)6-37-40(36,41)15-13(23)10(5-33)38-20(15)32-8-28-14-18(32)29-21(25)30-19(14)35/h2-3,7-8,10-13,15,20,33-34H,4-6H2,1H3,(H,36,41)(H2,24,26,27)(H3,25,29,30,35)/t10-,11+,12-,13+,15-,20-,22-,40?/m1/s1.

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

2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 611.55 g/mol, XLogP of -0.32, 7 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,4S,5R)-3-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137149411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).