2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane

C22H38ClN6O4P — CID 166551516

IUPAC2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane
SMILESC#CC1(COP)CCC(n2cnc3c(N)nc(Cl)nc32)O1.CCC.CCC.CCOC(=O)CN
InChIInChI=1S/C12H13ClN5O2P.C4H9NO2.2C3H8/c1-2-12(5-19-21)4-3-7(20-12)18-6-15-8-9(14)16-11(13)17-10(8)18;1-2-7-4(6)3-5;2*1-3-2/h1,6-7H,3-5,21H2,(H2,14,16,17);2-3,5H2,1H3;2*3H2,1-2H3
InChIKeyNCWXUKOAEDQBBQ-UHFFFAOYSA-N
MW517.01 g/mol
LogP3.89
Rot. Bonds5

About 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane

2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane (PubChem CID 166551516) has the molecular formula C22H38ClN6O4P and a molecular weight of 517.01 g/mol. Its IUPAC name is 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane.

Molecular Properties

Compound Name2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane
PubChem CID166551516
Molecular FormulaC22H38ClN6O4P
Molecular Weight517.01 g/mol
Exact Mass516.24
IUPAC Name2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane
SMILESC#CC1(COP)CCC(n2cnc3c(N)nc(Cl)nc32)O1.CCC.CCC.CCOC(=O)CN
InChIInChI=1S/C12H13ClN5O2P.C4H9NO2.2C3H8/c1-2-12(5-19-21)4-3-7(20-12)18-6-15-8-9(14)16-11(13)17-10(8)18;1-2-7-4(6)3-5;2*1-3-2/h1,6-7H,3-5,21H2,(H2,14,16,17);2-3,5H2,1H3;2*3H2,1-2H3
InChIKeyNCWXUKOAEDQBBQ-UHFFFAOYSA-N
XLogP3.89
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane with MolForge

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Launch Full Analysis

Related Compounds

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
CID 166551463
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861232
dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate
CID 156861162
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate
CID 166551558
acetylene;[5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methanol
CID 163227421
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium
CID 167276613
(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine
CID 158394518

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane?
The IUPAC name of 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane (CID 166551516) is 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane.
What is the SMILES notation for 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane?
The canonical SMILES for 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane is C#CC1(COP)CCC(n2cnc3c(N)nc(Cl)nc32)O1.CCC.CCC.CCOC(=O)CN.
What is the InChIKey of 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane?
The InChIKey is NCWXUKOAEDQBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN5O2P.C4H9NO2.2C3H8/c1-2-12(5-19-21)4-3-7(20-12)18-6-15-8-9(14)16-11(13)17-10(8)18;1-2-7-4(6)3-5;2*1-3-2/h1,6-7H,3-5,21H2,(H2,14,16,17);2-3,5H2,1H3;2*3H2,1-2H3.
What are the key properties of 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane?
2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane has a molecular weight of 517.01 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane is sourced from PubChem (CID 166551516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).