propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32F2N7O7P — CID 156841786

About propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156841786) has the molecular formula C24H32F2N7O7P and a molecular weight of 599.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156841786
• Molecular Formula: C24H32F2N7O7P
• Molecular Weight: 599.53 g/mol
• Exact Mass: 599.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2C1OC(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(O)[C@]1(F)CF
• InChI: InChI=1S/C24H32F2N7O7P/c1-13(2)38-21(35)14(3)32-41(36,40-15-8-6-5-7-9-15)37-10-16-18(34)24(26,11-25)22(39-16)33-12-29-17-19(28-4)30-23(27)31-20(17)33/h5-9,12-14,16,18,22,34H,10-11H2,1-4H3,(H,32,36)(H3,27,28,30,31)/t14-,16?,18?,22?,24+,41+/m0/s1
• InChIKey: GPWUWDXIOHQAEP-RTMQSFTPSA-N
• XLogP: 2.52
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	2.52
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-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156841786) is propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2C1OC(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(O)[C@]1(F)CF.

What is the InChIKey of propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GPWUWDXIOHQAEP-RTMQSFTPSA-N. The full InChI is InChI=1S/C24H32F2N7O7P/c1-13(2)38-21(35)14(3)32-41(36,40-15-8-6-5-7-9-15)37-10-16-18(34)24(26,11-25)22(39-16)33-12-29-17-19(28-4)30-23(27)31-20(17)33/h5-9,12-14,16,18,22,34H,10-11H2,1-4H3,(H,32,36)(H3,27,28,30,31)/t14-,16?,18?,22?,24+,41+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 599.53 g/mol, XLogP of 2.52, 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-[[[(4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156841786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).