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

C21H25FN9O8PS — CID 137149226

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

2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137149226) has the molecular formula C21H25FN9O8PS and a molecular weight of 613.53 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137149226
• Molecular Formula: C21H25FN9O8PS
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.13
• IUPAC Name: 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(O)(=S)OC[C@H]2OC[C@@](F)(n3ccc4c(N)ncnc43)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H25FN9O8PS/c22-21(31-2-1-10-15(23)25-7-26-16(10)31)6-36-12(14(21)33)5-37-40(35,41)39-11-3-9(4-32)38-19(11)30-8-27-13-17(30)28-20(24)29-18(13)34/h1-2,7-9,11-12,14,19,32-33H,3-6H2,(H,35,41)(H2,23,25,26)(H3,24,28,29,34)/t9-,11+,12+,14+,19+,21+,40?/m0/s1
• InChIKey: PWFXUFAJDFRONU-UYGHCQATSA-N
• XLogP: -0.99
• TPSA: 243.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	-0.99
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-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137149226) is 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(O)(=S)OC[C@H]2OC[C@@](F)(n3ccc4c(N)ncnc43)[C@@H]2O)c(=O)[nH]1.

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

The InChIKey is PWFXUFAJDFRONU-UYGHCQATSA-N. The full InChI is InChI=1S/C21H25FN9O8PS/c22-21(31-2-1-10-15(23)25-7-26-16(10)31)6-36-12(14(21)33)5-37-40(35,41)39-11-3-9(4-32)38-19(11)30-8-27-13-17(30)28-20(24)29-18(13)34/h1-2,7-9,11-12,14,19,32-33H,3-6H2,(H,35,41)(H2,23,25,26)(H3,24,28,29,34)/t9-,11+,12+,14+,19+,21+,40?/m0/s1.

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

2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 613.53 g/mol, XLogP of -0.99, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137149226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).