[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid

C14H24N5O7P — CID 136617763

IUPAC[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
SMILESCOCCCOP(=O)(O)CO[C@H](COC)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H24N5O7P/c1-23-4-3-5-26-27(21,22)9-25-10(7-24-2)6-19-8-16-11-12(19)17-14(15)18-13(11)20/h8,10H,3-7,9H2,1-2H3,(H,21,22)(H3,15,17,18,20)/t10-/m0/s1
InChIKeyAKICZCYFBXDQLW-JTQLQIEISA-N
MW405.35 g/mol
LogP-0.07
Rot. Bonds12

About [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid (PubChem CID 136617763) has the molecular formula C14H24N5O7P and a molecular weight of 405.35 g/mol. Its IUPAC name is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
PubChem CID136617763
Molecular FormulaC14H24N5O7P
Molecular Weight405.35 g/mol
Exact Mass405.14
IUPAC Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
SMILESCOCCCOP(=O)(O)CO[C@H](COC)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H24N5O7P/c1-23-4-3-5-26-27(21,22)9-25-10(7-24-2)6-19-8-16-11-12(19)17-14(15)18-13(11)20/h8,10H,3-7,9H2,1-2H3,(H,21,22)(H3,15,17,18,20)/t10-/m0/s1
InChIKeyAKICZCYFBXDQLW-JTQLQIEISA-N
XLogP-0.07
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344
[1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-methoxyethoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 159367002
propan-2-yl (2S)-2-[[[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137305378
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid?
The IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid (CID 136617763) is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid.
What is the SMILES notation for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid?
The canonical SMILES for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid is COCCCOP(=O)(O)CO[C@H](COC)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid?
The InChIKey is AKICZCYFBXDQLW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N5O7P/c1-23-4-3-5-26-27(21,22)9-25-10(7-24-2)6-19-8-16-11-12(19)17-14(15)18-13(11)20/h8,10H,3-7,9H2,1-2H3,(H,21,22)(H3,15,17,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid?
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid has a molecular weight of 405.35 g/mol, XLogP of -0.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid is sourced from PubChem (CID 136617763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).