propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H36F2N7O7P — CID 138647506

About propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 138647506) has the molecular formula C26H36F2N7O7P and a molecular weight of 627.59 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 138647506
• Molecular Formula: C26H36F2N7O7P
• Molecular Weight: 627.59 g/mol
• Exact Mass: 627.24
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C26H36F2N7O7P/c1-14(2)31-19-18-20(33-24(29)32-19)35(13-30-18)23-25(6,27)22(37)26(28,41-23)12-39-43(38,42-17-10-8-7-9-11-17)34-16(5)21(36)40-15(3)4/h7-11,13-16,22-23,37H,12H2,1-6H3,(H,34,38)(H3,29,31,32,33)/t16-,22-,23+,25+,26+,43+/m0/s1
• InChIKey: QGVHYEDCEFVVCR-XLENKDHPSA-N
• XLogP: 3.65
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	3.65
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-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 138647506) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is QGVHYEDCEFVVCR-XLENKDHPSA-N. The full InChI is InChI=1S/C26H36F2N7O7P/c1-14(2)31-19-18-20(33-24(29)32-19)35(13-30-18)23-25(6,27)22(37)26(28,41-23)12-39-43(38,42-17-10-8-7-9-11-17)34-16(5)21(36)40-15(3)4/h7-11,13-16,22-23,37H,12H2,1-6H3,(H,34,38)(H3,29,31,32,33)/t16-,22-,23+,25+,26+,43+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 627.59 g/mol, XLogP of 3.65, 12 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-[[[(2S,3S,4R,5R)-5-[2-amino-6-(propan-2-ylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138647506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).