2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one

C21H25F3N10O7P2 — CID 155083180

About 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 155083180) has the molecular formula C21H25F3N10O7P2 and a molecular weight of 648.44 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 155083180
• Molecular Formula: C21H25F3N10O7P2
• Molecular Weight: 648.44 g/mol
• Exact Mass: 648.13
• IUPAC Name: 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC(OPCC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP)C(F)(F)[C@H]2OO)c(=O)[nH]1
• InChI: InChI=1S/C21H25F3N10O7P2/c22-9-7(8(3-37-42)38-17(9)33-5-29-10-13(25)27-4-28-14(10)33)1-2-43-41-19-21(23,24)12(40-36)18(39-19)34-6-30-11-15(34)31-20(26)32-16(11)35/h4-9,12,17-19,36,43H,1-3,42H2,(H2,25,27,28)(H3,26,31,32,35)/t7-,8-,9+,12+,17-,18-,19?/m1/s1
• InChIKey: BMXGYRXMGFXEGR-RCCBLYRJSA-N
• XLogP: 1.13
• TPSA: 225.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.44
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one (CID 155083180) is 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC(OPCC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP)C(F)(F)[C@H]2OO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is BMXGYRXMGFXEGR-RCCBLYRJSA-N. The full InChI is InChI=1S/C21H25F3N10O7P2/c22-9-7(8(3-37-42)38-17(9)33-5-29-10-13(25)27-4-28-14(10)33)1-2-43-41-19-21(23,24)12(40-36)18(39-19)34-6-30-11-15(34)31-20(26)32-16(11)35/h4-9,12,17-19,36,43H,1-3,42H2,(H2,25,27,28)(H3,26,31,32,35)/t7-,8-,9+,12+,17-,18-,19?/m1/s1.

What are the key properties of 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 648.44 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155083180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).