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2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C27H38FN6O7PS — CID 123173919

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(F)C1(C)O
InChIInChI=1S/C27H38FN6O7PS/c1-7-37-22-19-21(31-25(29)32-22)34(15-30-19)24-27(6,36)20(28)18(40-24)13-39-42(43,41-17-11-9-8-10-12-17)33-16(2)23(35)38-14-26(3,4)5/h8-12,15-16,18,20,24,36H,7,13-14H2,1-6H3,(H,33,43)(H2,29,31,32)
InChIKeyNUAWUZHXBKIOEN-UHFFFAOYSA-N
MW640.68 g/mol
LogP3.68
Rot. Bonds12

About 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 123173919) has the molecular formula C27H38FN6O7PS and a molecular weight of 640.68 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID123173919
Molecular FormulaC27H38FN6O7PS
Molecular Weight640.68 g/mol
Exact Mass640.22
IUPAC Name2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(F)C1(C)O
InChIInChI=1S/C27H38FN6O7PS/c1-7-37-22-19-21(31-25(29)32-22)34(15-30-19)24-27(6,36)20(28)18(40-24)13-39-42(43,41-17-11-9-8-10-12-17)33-16(2)23(35)38-14-26(3,4)5/h8-12,15-16,18,20,24,36H,7,13-14H2,1-6H3,(H,33,43)(H2,29,31,32)
InChIKeyNUAWUZHXBKIOEN-UHFFFAOYSA-N
XLogP3.68
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 123173919) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC(COP(=S)(NC(C)C(=O)OCC(C)(C)C)Oc2ccccc2)C(F)C1(C)O.
What is the InChIKey of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is NUAWUZHXBKIOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN6O7PS/c1-7-37-22-19-21(31-25(29)32-22)34(15-30-19)24-27(6,36)20(28)18(40-24)13-39-42(43,41-17-11-9-8-10-12-17)33-16(2)23(35)38-14-26(3,4)5/h8-12,15-16,18,20,24,36H,7,13-14H2,1-6H3,(H,33,43)(H2,29,31,32).
What are the key properties of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 640.68 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123173919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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