[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid

C15H17FN5O4P — CID 90431958

IUPAC[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
SMILESNc1ncnc2c1ncn2C[C@H](CF)OCP(=O)(O)Oc1ccccc1
InChIInChI=1S/C15H17FN5O4P/c16-6-12(7-21-9-20-13-14(17)18-8-19-15(13)21)24-10-26(22,23)25-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,22,23)(H2,17,18,19)/t12-/m0/s1
InChIKeyPHPNDTBGULHLET-LBPRGKRZSA-N
MW381.30 g/mol
LogP1.99
Rot. Bonds8

About [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid

[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid (PubChem CID 90431958) has the molecular formula C15H17FN5O4P and a molecular weight of 381.30 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
PubChem CID90431958
Molecular FormulaC15H17FN5O4P
Molecular Weight381.30 g/mol
Exact Mass381.10
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
SMILESNc1ncnc2c1ncn2C[C@H](CF)OCP(=O)(O)Oc1ccccc1
InChIInChI=1S/C15H17FN5O4P/c16-6-12(7-21-9-20-13-14(17)18-8-19-15(13)21)24-10-26(22,23)25-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,22,23)(H2,17,18,19)/t12-/m0/s1
InChIKeyPHPNDTBGULHLET-LBPRGKRZSA-N
XLogP1.99
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
CID 134815087
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
CID 161448671
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid (CID 90431958) is [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid is Nc1ncnc2c1ncn2C[C@H](CF)OCP(=O)(O)Oc1ccccc1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid?
The InChIKey is PHPNDTBGULHLET-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FN5O4P/c16-6-12(7-21-9-20-13-14(17)18-8-19-15(13)21)24-10-26(22,23)25-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,22,23)(H2,17,18,19)/t12-/m0/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid has a molecular weight of 381.30 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid is sourced from PubChem (CID 90431958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).