[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

C43H54N10O8P2 — CID 159911467

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)Oc1ccccc1.Cc1ccc(COCCCCP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccccc2)c(C)c1
InChIInChI=1S/C28H36N5O4P.C15H18N5O4P/c1-21-11-12-24(22(2)15-21)17-35-13-7-8-14-38(34,37-25-9-5-4-6-10-25)20-36-23(3)16-33-19-32-26-27(29)30-18-31-28(26)33;1-11(7-20-9-19-13-14(16)17-8-18-15(13)20)23-10-25(21,22)24-12-5-3-2-4-6-12/h4-6,9-12,15,18-19,23H,7-8,13-14,16-17,20H2,1-3H3,(H2,29,30,31);2-6,8-9,11H,7,10H2,1H3,(H,21,22)(H2,16,17,18)/t23-,38?;11-/m11/s1
InChIKeyNXFQXSHHEMACAF-PVKBXFQCSA-N
MW900.92 g/mol
LogP7.78
Rot. Bonds21

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 159911467) has the molecular formula C43H54N10O8P2 and a molecular weight of 900.92 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID159911467
Molecular FormulaC43H54N10O8P2
Molecular Weight900.92 g/mol
Exact Mass900.36
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)Oc1ccccc1.Cc1ccc(COCCCCP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccccc2)c(C)c1
InChIInChI=1S/C28H36N5O4P.C15H18N5O4P/c1-21-11-12-24(22(2)15-21)17-35-13-7-8-14-38(34,37-25-9-5-4-6-10-25)20-36-23(3)16-33-19-32-26-27(29)30-18-31-28(26)33;1-11(7-20-9-19-13-14(16)17-8-18-15(13)20)23-10-25(21,22)24-12-5-3-2-4-6-12/h4-6,9-12,15,18-19,23H,7-8,13-14,16-17,20H2,1-3H3,(H2,29,30,31);2-6,8-9,11H,7,10H2,1H3,(H,21,22)(H2,16,17,18)/t23-,38?;11-/m11/s1
InChIKeyNXFQXSHHEMACAF-PVKBXFQCSA-N
XLogP7.78
TPSA239.76 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 158925371
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 135174059
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
[(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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid
CID 156642390
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (CID 159911467) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)Oc1ccccc1.Cc1ccc(COCCCCP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccccc2)c(C)c1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is NXFQXSHHEMACAF-PVKBXFQCSA-N. The full InChI is InChI=1S/C28H36N5O4P.C15H18N5O4P/c1-21-11-12-24(22(2)15-21)17-35-13-7-8-14-38(34,37-25-9-5-4-6-10-25)20-36-23(3)16-33-19-32-26-27(29)30-18-31-28(26)33;1-11(7-20-9-19-13-14(16)17-8-18-15(13)20)23-10-25(21,22)24-12-5-3-2-4-6-12/h4-6,9-12,15,18-19,23H,7-8,13-14,16-17,20H2,1-3H3,(H2,29,30,31);2-6,8-9,11H,7,10H2,1H3,(H,21,22)(H2,16,17,18)/t23-,38?;11-/m11/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 900.92 g/mol, XLogP of 7.78, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 159911467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).