chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate

C12H18ClN6O6P — CID 175398037

IUPACchlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate
SMILESCO[P@@](=O)(OOCl)OOC(C)Cn1cnc2c(N=CN(C)C)ncnc21
InChIInChI=1S/C12H18ClN6O6P/c1-9(22-24-26(20,21-4)25-23-13)5-19-8-16-10-11(17-7-18(2)3)14-6-15-12(10)19/h6-9H,5H2,1-4H3/t9?,26-/m1/s1
InChIKeyRTXAHNQGHDLLFW-BVGZEAIISA-N
MW408.74 g/mol
LogP2.24
Rot. Bonds10

About chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate

chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate (PubChem CID 175398037) has the molecular formula C12H18ClN6O6P and a molecular weight of 408.74 g/mol. Its IUPAC name is chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate.

Molecular Properties

Compound Namechlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate
PubChem CID175398037
Molecular FormulaC12H18ClN6O6P
Molecular Weight408.74 g/mol
Exact Mass408.07
IUPAC Namechlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate
SMILESCO[P@@](=O)(OOCl)OOC(C)Cn1cnc2c(N=CN(C)C)ncnc21
InChIInChI=1S/C12H18ClN6O6P/c1-9(22-24-26(20,21-4)25-23-13)5-19-8-16-10-11(17-7-18(2)3)14-6-15-12(10)19/h6-9H,5H2,1-4H3/t9?,26-/m1/s1
InChIKeyRTXAHNQGHDLLFW-BVGZEAIISA-N
XLogP2.24
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 137411099
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
methoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
CID 126762134
N'-[9-[(2R,3S)-3-fluoro-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 59157856
[(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

Frequently Asked Questions

What is the IUPAC name of chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate?
The IUPAC name of chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate (CID 175398037) is chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate.
What is the SMILES notation for chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate?
The canonical SMILES for chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate is CO[P@@](=O)(OOCl)OOC(C)Cn1cnc2c(N=CN(C)C)ncnc21.
What is the InChIKey of chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate?
The InChIKey is RTXAHNQGHDLLFW-BVGZEAIISA-N. The full InChI is InChI=1S/C12H18ClN6O6P/c1-9(22-24-26(20,21-4)25-23-13)5-19-8-16-10-11(17-7-18(2)3)14-6-15-12(10)19/h6-9H,5H2,1-4H3/t9?,26-/m1/s1.
What are the key properties of chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate?
chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate has a molecular weight of 408.74 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for chlorooxy 1-[6-(dimethylaminomethylideneamino)purin-9-yl]propan-2-yloxy methyl phosphate is sourced from PubChem (CID 175398037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).