S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C₂₂H₃₅N₄O₁₀PS — CID 143717459

About S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 143717459) has the molecular formula C₂₂H₃₅N₄O₁₀PS and a molecular weight of 578.58 g/mol. Its IUPAC name is S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 143717459
• Molecular Formula: C₂₂H₃₅N₄O₁₀PS
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.18
• IUPAC Name: S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(OC[C@H]1OC2(C)C(n3ccc(N)nc3=O)C2(O)C1O)N1CCOCC1
• InChI: InChI=1S/C22H35N4O10PS/c1-20(2,13-27)18(29)38-11-10-34-37(32,25-6-8-33-9-7-25)35-12-14-16(28)22(31)17(21(22,3)36-14)26-5-4-15(23)24-19(26)30/h4-5,14,16-17,27-28,31H,6-13H2,1-3H3,(H2,23,24,30)/t14-,16?,17?,21?,22?,37?/m1/s1
• InChIKey: GHSQSCAKOQFXGT-SKLYNHRPSA-N
• XLogP: -0.62
• TPSA: 195.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 143717459) is S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(OC[C@H]1OC2(C)C(n3ccc(N)nc3=O)C2(O)C1O)N1CCOCC1.

What is the InChIKey of S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is GHSQSCAKOQFXGT-SKLYNHRPSA-N. The full InChI is InChI=1S/C22H35N4O10PS/c1-20(2,13-27)18(29)38-11-10-34-37(32,25-6-8-33-9-7-25)35-12-14-16(28)22(31)17(21(22,3)36-14)26-5-4-15(23)24-19(26)30/h4-5,14,16-17,27-28,31H,6-13H2,1-3H3,(H2,23,24,30)/t14-,16?,17?,21?,22?,37?/m1/s1.

What are the key properties of S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 578.58 g/mol, XLogP of -0.62, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(3R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 143717459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143717459 — identifiers, structure, computed properties (public domain)

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