[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid

C12H20N5O5P — CID 58115296

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
SMILESCCOCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H20N5O5P/c1-3-20-7-22-23(18,19)8-21-9(2)4-17-6-16-10-11(13)14-5-15-12(10)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H2,13,14,15)/t9-/m1/s1
InChIKeyKURIOSYQPFQKAY-SECBINFHSA-N
MW345.30 g/mol
LogP0.97
Rot. Bonds9

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid (PubChem CID 58115296) has the molecular formula C12H20N5O5P and a molecular weight of 345.30 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
PubChem CID58115296
Molecular FormulaC12H20N5O5P
Molecular Weight345.30 g/mol
Exact Mass345.12
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
SMILESCCOCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H20N5O5P/c1-3-20-7-22-23(18,19)8-21-9(2)4-17-6-16-10-11(13)14-5-15-12(10)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H2,13,14,15)/t9-/m1/s1
InChIKeyKURIOSYQPFQKAY-SECBINFHSA-N
XLogP0.97
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(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-phosphonooxyphosphinic acid;azane
CID 171381468
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadecoxy)phosphinic acid;azane
CID 175774143
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
CID 156642405

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid (CID 58115296) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid is CCOCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid?
The InChIKey is KURIOSYQPFQKAY-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N5O5P/c1-3-20-7-22-23(18,19)8-21-9(2)4-17-6-16-10-11(13)14-5-15-12(10)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H2,13,14,15)/t9-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid has a molecular weight of 345.30 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid is sourced from PubChem (CID 58115296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).