2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C23H28FN6O6P — CID 46887235

IUPAC2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)COC(=O)[C@H](C)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1
InChIInChI=1S/C23H28FN6O6P/c1-14(2)10-33-23(31)15(3)29-37(32,36-16-7-5-4-6-8-16)13-34-18-9-17(24)22(35-18)30-12-28-19-20(25)26-11-27-21(19)30/h4-9,11-12,14-15,18,22H,10,13H2,1-3H3,(H,29,32)(H2,25,26,27)/t15-,18-,22+,37?/m0/s1
InChIKeyRKYFOQBUNHIVFQ-DCJNXKKVSA-N
MW534.49 g/mol
LogP3.54
Rot. Bonds11

About 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 46887235) has the molecular formula C23H28FN6O6P and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID46887235
Molecular FormulaC23H28FN6O6P
Molecular Weight534.49 g/mol
Exact Mass534.18
IUPAC Name2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)COC(=O)[C@H](C)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1
InChIInChI=1S/C23H28FN6O6P/c1-14(2)10-33-23(31)15(3)29-37(32,36-16-7-5-4-6-8-16)13-34-18-9-17(24)22(35-18)30-12-28-19-20(25)26-11-27-21(19)30/h4-9,11-12,14-15,18,22H,10,13H2,1-3H3,(H,29,32)(H2,25,26,27)/t15-,18-,22+,37?/m0/s1
InChIKeyRKYFOQBUNHIVFQ-DCJNXKKVSA-N
XLogP3.54
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

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propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134165866
ethyl (2S)-2-[[[(2R,4R)-4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
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Tenofovir Impurity 100
CID 5482360
isobutyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxy-phosphoryl]amino]-3-phenyl-propanoate
CID 11621409
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 46837027
(2S)-Cyclobutyl 2-((((2R,5R)-5-(6-amino-9H-purin-9-YL)-4-fluoro-2,5-dihydrofuran-2-yloxy)methyl)(phenoxy)phosphorylamino)propanoate (enantiomeric mix)
CID 46887274
cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 46887276
(2S)-Ethyl 2-((((((2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate
CID 46887323
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53326654

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 46887235) is 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is CC(C)COC(=O)[C@H](C)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.
What is the InChIKey of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RKYFOQBUNHIVFQ-DCJNXKKVSA-N. The full InChI is InChI=1S/C23H28FN6O6P/c1-14(2)10-33-23(31)15(3)29-37(32,36-16-7-5-4-6-8-16)13-34-18-9-17(24)22(35-18)30-12-28-19-20(25)26-11-27-21(19)30/h4-9,11-12,14-15,18,22H,10,13H2,1-3H3,(H,29,32)(H2,25,26,27)/t15-,18-,22+,37?/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 534.49 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 46887235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).