(3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane

C24H34FN6O7P — CID 90987677

About (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane

(3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane (PubChem CID 90987677) has the molecular formula C24H34FN6O7P and a molecular weight of 568.54 g/mol. Its IUPAC name is (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane.

Molecular Properties

• Compound Name: (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane
• PubChem CID: 90987677
• Molecular Formula: C24H34FN6O7P
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.22
• IUPAC Name: (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane
• SMILES: CC.COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(C)=O)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C22H28FN6O7P.C2H6/c1-12(13(2)30)28-37(32,36-14-8-6-5-7-9-14)34-10-15-17(31)22(3,23)20(35-15)29-11-25-16-18(29)26-21(24)27-19(16)33-4;1-2/h5-9,11-12,15,17,20,31H,10H2,1-4H3,(H,28,32)(H2,24,26,27);1-2H3/t12-,15+,17+,20+,22+,37?;/m0./s1
• InChIKey: TWRYOSSPJPTVEY-NCEFWDHISA-N
• XLogP: 3.20
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane?

The IUPAC name of (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane (CID 90987677) is (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane.

What is the SMILES notation for (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane?

The canonical SMILES for (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane is CC.COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(C)=O)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane?

The InChIKey is TWRYOSSPJPTVEY-NCEFWDHISA-N. The full InChI is InChI=1S/C22H28FN6O7P.C2H6/c1-12(13(2)30)28-37(32,36-14-8-6-5-7-9-14)34-10-15-17(31)22(3,23)20(35-15)29-11-25-16-18(29)26-21(24)27-19(16)33-4;1-2/h5-9,11-12,15,17,20,31H,10H2,1-4H3,(H,28,32)(H2,24,26,27);1-2H3/t12-,15+,17+,20+,22+,37?;/m0./s1.

What are the key properties of (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane?

(3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane has a molecular weight of 568.54 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane is sourced from PubChem (CID 90987677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).