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

C25H35N4O9PS — CID 163999893

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

S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 163999893) has the molecular formula C25H35N4O9PS and a molecular weight of 598.62 g/mol. Its IUPAC name is S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 163999893
• Molecular Formula: C25H35N4O9PS
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.19
• IUPAC Name: S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CN(Cc1ccccc1)P(=O)(OCCSC(=O)C(C)(C)CO)O[C@H]1[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@]21O
• InChI: InChI=1S/C25H35N4O9PS/c1-23(2,15-30)21(31)40-13-12-36-39(35,28(4)14-16-8-6-5-7-9-16)38-19-18-25(19,34)24(3,33)20(37-18)29-11-10-17(26)27-22(29)32/h5-11,18-20,30,33-34H,12-15H2,1-4H3,(H2,26,27,32)/t18-,19+,20-,24+,25+,39?/m1/s1
• InChIKey: UIAYCFNZGRSLKT-DYSRTKLWSA-N
• XLogP: 1.14
• TPSA: 186.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 163999893) is S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CN(Cc1ccccc1)P(=O)(OCCSC(=O)C(C)(C)CO)O[C@H]1[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@]21O.

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

The InChIKey is UIAYCFNZGRSLKT-DYSRTKLWSA-N. The full InChI is InChI=1S/C25H35N4O9PS/c1-23(2,15-30)21(31)40-13-12-36-39(35,28(4)14-16-8-6-5-7-9-16)38-19-18-25(19,34)24(3,33)20(37-18)29-11-10-17(26)27-22(29)32/h5-11,18-20,30,33-34H,12-15H2,1-4H3,(H2,26,27,32)/t18-,19+,20-,24+,25+,39?/m1/s1.

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

S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 598.62 g/mol, XLogP of 1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(1R,3R,4R,5S,6S)-3-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[benzyl(methyl)amino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 163999893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).