propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C22H27ClFN6O7PS — CID 137058153

About propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 137058153) has the molecular formula C22H27ClFN6O7PS and a molecular weight of 604.99 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 137058153
• Molecular Formula: C22H27ClFN6O7PS
• Molecular Weight: 604.99 g/mol
• Exact Mass: 604.11
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(Cl)C1(O)F)Oc1ccccc1
• InChI: InChI=1S/C22H27ClFN6O7PS/c1-11(2)35-20(32)12(3)29-38(39,37-13-7-5-4-6-8-13)34-9-14-22(24,33)16(23)19(36-14)30-10-26-15-17(30)27-21(25)28-18(15)31/h4-8,10-12,14,16,19,33H,9H2,1-3H3,(H,29,39)(H3,25,27,28,31)
• InChIKey: XDDFXNOHOTVFDF-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 175.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.99
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 137058153) is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(Cl)C1(O)F)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is XDDFXNOHOTVFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN6O7PS/c1-11(2)35-20(32)12(3)29-38(39,37-13-7-5-4-6-8-13)34-9-14-22(24,33)16(23)19(36-14)30-10-26-15-17(30)27-21(25)28-18(15)31/h4-8,10-12,14,16,19,33H,9H2,1-3H3,(H,29,39)(H3,25,27,28,31).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 604.99 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 137058153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).