6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine

C24H40N12O4P2 — CID 90869359

IUPAC6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
SMILESCNc1nc(N)nc2c1ncn2CCOCP(C)(C)=O.CP(C)(=O)COCCn1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C13H21N6O2P.C11H19N6O2P/c1-22(2,20)8-21-6-5-19-7-15-10-11(16-9-3-4-9)17-13(14)18-12(10)19;1-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-19-7-20(2,3)18/h7,9H,3-6,8H2,1-2H3,(H3,14,16,17,18);6H,4-5,7H2,1-3H3,(H3,12,13,15,16)
InChIKeyABWWMOJUQJIFFY-UHFFFAOYSA-N
MW622.61 g/mol
LogP2.63
Rot. Bonds13

About 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine

6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine (PubChem CID 90869359) has the molecular formula C24H40N12O4P2 and a molecular weight of 622.61 g/mol. Its IUPAC name is 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
PubChem CID90869359
Molecular FormulaC24H40N12O4P2
Molecular Weight622.61 g/mol
Exact Mass622.28
IUPAC Name6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
SMILESCNc1nc(N)nc2c1ncn2CCOCP(C)(C)=O.CP(C)(=O)COCCn1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C13H21N6O2P.C11H19N6O2P/c1-22(2,20)8-21-6-5-19-7-15-10-11(16-9-3-4-9)17-13(14)18-12(10)19;1-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-19-7-20(2,3)18/h7,9H,3-6,8H2,1-2H3,(H3,14,16,17,18);6H,4-5,7H2,1-3H3,(H3,12,13,15,16)
InChIKeyABWWMOJUQJIFFY-UHFFFAOYSA-N
XLogP2.63
TPSA215.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
CID 67522929
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
CID 67522938
ethyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;tetrakis(propan-2-amine);propan-2-yl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate;tetrahydrochloride
CID 158670973
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium
CID 71127564
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
CID 70147461
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
CID 90079247
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132
ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 54768441

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine?
The IUPAC name of 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine (CID 90869359) is 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine.
What is the SMILES notation for 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine?
The canonical SMILES for 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine is CNc1nc(N)nc2c1ncn2CCOCP(C)(C)=O.CP(C)(=O)COCCn1cnc2c(NC3CC3)nc(N)nc21.
What is the InChIKey of 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine?
The InChIKey is ABWWMOJUQJIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N6O2P.C11H19N6O2P/c1-22(2,20)8-21-6-5-19-7-15-10-11(16-9-3-4-9)17-13(14)18-12(10)19;1-13-9-8-10(16-11(12)15-9)17(6-14-8)4-5-19-7-20(2,3)18/h7,9H,3-6,8H2,1-2H3,(H3,14,16,17,18);6H,4-5,7H2,1-3H3,(H3,12,13,15,16).
What are the key properties of 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine?
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine has a molecular weight of 622.61 g/mol, XLogP of 2.63, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine is sourced from PubChem (CID 90869359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).