1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C28H33F2N7O11P2S2 — CID 159945826

About 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 159945826) has the molecular formula C28H33F2N7O11P2S2 and a molecular weight of 807.69 g/mol. Its IUPAC name is 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 159945826
• Molecular Formula: C28H33F2N7O11P2S2
• Molecular Weight: 807.69 g/mol
• Exact Mass: 807.11
• IUPAC Name: 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: C[C@H](NP1(=O)OC[C@H]2S[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@@H]2O1)C(=O)OCc1ccccc1.Nc1ccn([C@@H]2S[C@@H]3COP(=O)(O)O[C@H]3[C@@H]2F)c(=O)n1
• InChI: InChI=1S/C19H22FN4O6PS.C9H11FN3O5PS/c1-11(18(25)28-9-12-5-3-2-4-6-12)23-31(27)29-10-13-16(30-31)15(20)17(32-13)24-8-7-14(21)22-19(24)26;10-6-7-4(3-17-19(15,16)18-7)20-8(6)13-2-1-5(11)12-9(13)14/h2-8,11,13,15-17H,9-10H2,1H3,(H,23,27)(H2,21,22,26);1-2,4,6-8H,3H2,(H,15,16)(H2,11,12,14)/t11-,13+,15-,16+,17+,31?;4-,6+,7-,8-/m01/s1
• InChIKey: OBLWWYVZAHTINB-BWLISVSHSA-N
• XLogP: 2.32
• TPSA: 251.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.69
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 159945826) is 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is C[C@H](NP1(=O)OC[C@H]2S[C@@H](n3ccc(N)nc3=O)[C@@H](F)[C@@H]2O1)C(=O)OCc1ccccc1.Nc1ccn([C@@H]2S[C@@H]3COP(=O)(O)O[C@H]3[C@@H]2F)c(=O)n1.

What is the InChIKey of 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is OBLWWYVZAHTINB-BWLISVSHSA-N. The full InChI is InChI=1S/C19H22FN4O6PS.C9H11FN3O5PS/c1-11(18(25)28-9-12-5-3-2-4-6-12)23-31(27)29-10-13-16(30-31)15(20)17(32-13)24-8-7-14(21)22-19(24)26;10-6-7-4(3-17-19(15,16)18-7)20-8(6)13-2-1-5(11)12-9(13)14/h2-8,11,13,15-17H,9-10H2,1H3,(H,23,27)(H2,21,22,26);1-2,4,6-8H,3H2,(H,15,16)(H2,11,12,14)/t11-,13+,15-,16+,17+,31?;4-,6+,7-,8-/m01/s1.

What are the key properties of 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 807.69 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 159945826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).