S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate

C17H27ClN3O8PS — CID 140638012

About S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 140638012) has the molecular formula C17H27ClN3O8PS and a molecular weight of 499.91 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 140638012
• Molecular Formula: C17H27ClN3O8PS
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.09
• IUPAC Name: S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCO[P@@H](=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(Cl)[C@@H]1O
• InChI: InChI=1S/C17H27ClN3O8PS/c1-16(2,9-22)14(24)31-7-6-27-30(26)28-8-10-12(23)17(3,18)13(29-10)21-5-4-11(19)20-15(21)25/h4-5,10,12-13,22-23,30H,6-9H2,1-3H3,(H2,19,20,25)/t10-,12-,13-,17-/m1/s1
• InChIKey: SYBIUVAKPICSNR-CNEMSGBDSA-N
• XLogP: 0.78
• TPSA: 163.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 140638012) is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCO[P@@H](=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(Cl)[C@@H]1O.

What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is SYBIUVAKPICSNR-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H27ClN3O8PS/c1-16(2,9-22)14(24)31-7-6-27-30(26)28-8-10-12(23)17(3,18)13(29-10)21-5-4-11(19)20-15(21)25/h4-5,10,12-13,22-23,30H,6-9H2,1-3H3,(H2,19,20,25)/t10-,12-,13-,17-/m1/s1.

What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 499.91 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 140638012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).