(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C33H35F2N6O9P — CID 46852334

About (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 46852334) has the molecular formula C33H35F2N6O9P and a molecular weight of 728.65 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 46852334
• Molecular Formula: C33H35F2N6O9P
• Molecular Weight: 728.65 g/mol
• Exact Mass: 728.22
• IUPAC Name: (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc(F)cc2F)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C33H35F2N6O9P/c1-4-46-29-26-28(38-32(36)39-29)41(17-37-26)31-33(3,44)27(42)25(49-31)16-48-51(45,50-24-11-7-9-19-8-5-6-10-22(19)24)40-18(2)30(43)47-15-20-12-13-21(34)14-23(20)35/h5-14,17-18,25,27,31,42,44H,4,15-16H2,1-3H3,(H,40,45)(H2,36,38,39)/t18-,25+,27+,31?,33+,51?/m0/s1
• InChIKey: YXJLCRSAEOZPDS-UOVHHMRRSA-N
• XLogP: 4.17
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 46852334) is (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccc(F)cc2F)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is YXJLCRSAEOZPDS-UOVHHMRRSA-N. The full InChI is InChI=1S/C33H35F2N6O9P/c1-4-46-29-26-28(38-32(36)39-29)41(17-37-26)31-33(3,44)27(42)25(49-31)16-48-51(45,50-24-11-7-9-19-8-5-6-10-22(19)24)40-18(2)30(43)47-15-20-12-13-21(34)14-23(20)35/h5-14,17-18,25,27,31,42,44H,4,15-16H2,1-3H3,(H,40,45)(H2,36,38,39)/t18-,25+,27+,31?,33+,51?/m0/s1.

What are the key properties of (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 728.65 g/mol, XLogP of 4.17, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 46852334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).