bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C47H64F3N18O21P3 — CID 159985195

About bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 159985195) has the molecular formula C47H64F3N18O21P3 and a molecular weight of 1367.05 g/mol. Its IUPAC name is bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 159985195
• Molecular Formula: C47H64F3N18O21P3
• Molecular Weight: 1367.05 g/mol
• Exact Mass: 1366.37
• IUPAC Name: bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CCC(=O)OC[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@@H](O)[C@@H]2O1.CCC(=O)OC[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@@H](O)[C@@H]2O1.CCOC(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@@H](O)[C@@H]2O1
• InChI: InChI=1S/2C16H22FN6O7P.C15H20FN6O7P/c2*1-3-9(24)27-4-7(2)22-31(26)28-5-8-12(30-31)11(25)15(29-8)23-6-19-10-13(18)20-16(17)21-14(10)23;1-3-26-14(24)6(2)21-30(25)27-4-7-10(29-30)9(23)13(28-7)22-5-18-8-11(17)19-15(16)20-12(8)22/h2*6-8,11-12,15,25H,3-5H2,1-2H3,(H,22,26)(H2,18,20,21);5-7,9-10,13,23H,3-4H2,1-2H3,(H,21,25)(H2,17,19,20)/t2*7-,8+,11-,12+,15+,31?;6-,7+,9-,10+,13+,30?/m000/s1
• InChIKey: OGFZNELTVYOHQU-RUPZIKHRSA-N
• XLogP: 0.39
• TPSA: 518.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.05
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 159985195) is bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CCC(=O)OC[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@@H](O)[C@@H]2O1.CCC(=O)OC[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@@H](O)[C@@H]2O1.CCOC(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@@H](O)[C@@H]2O1.

What is the InChIKey of bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is OGFZNELTVYOHQU-RUPZIKHRSA-N. The full InChI is InChI=1S/2C16H22FN6O7P.C15H20FN6O7P/c2*1-3-9(24)27-4-7(2)22-31(26)28-5-8-12(30-31)11(25)15(29-8)23-6-19-10-13(18)20-16(17)21-14(10)23;1-3-26-14(24)6(2)21-30(25)27-4-7-10(29-30)9(23)13(28-7)22-5-18-8-11(17)19-15(16)20-12(8)22/h2*6-8,11-12,15,25H,3-5H2,1-2H3,(H,22,26)(H2,18,20,21);5-7,9-10,13,23H,3-4H2,1-2H3,(H,21,25)(H2,17,19,20)/t2*7-,8+,11-,12+,15+,31?;6-,7+,9-,10+,13+,30?/m000/s1.

What are the key properties of bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 1367.05 g/mol, XLogP of 0.39, 17 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 159985195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).