propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate

C24H31F3N7O7P — CID 177077018

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 177077018) has the molecular formula C24H31F3N7O7P and a molecular weight of 617.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 177077018
• Molecular Formula: C24H31F3N7O7P
• Molecular Weight: 617.52 g/mol
• Exact Mass: 617.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C24H31F3N7O7P/c1-11(2)39-21(36)12(3)33-42(37,41-15-7-6-13(25)8-14(15)26)38-9-16-18(35)24(4,27)22(40-16)34-10-30-17-19(29-5)31-23(28)32-20(17)34/h6-8,10-12,16,18,22,35H,9H2,1-5H3,(H,33,37)(H3,28,29,31,32)/t12-,16+,18+,22+,24+,42?/m0/s1
• InChIKey: CHJBFVYQRXMZAE-QDIFBXEYSA-N
• XLogP: 2.85
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate (CID 177077018) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccc(F)cc2F)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is CHJBFVYQRXMZAE-QDIFBXEYSA-N. The full InChI is InChI=1S/C24H31F3N7O7P/c1-11(2)39-21(36)12(3)33-42(37,41-15-7-6-13(25)8-14(15)26)38-9-16-18(35)24(4,27)22(40-16)34-10-30-17-19(29-5)31-23(28)32-20(17)34/h6-8,10-12,16,18,22,35H,9H2,1-5H3,(H,33,37)(H3,28,29,31,32)/t12-,16+,18+,22+,24+,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 617.52 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 177077018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).