2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid

C16H16ClN5O6 — CID 153379529

IUPAC2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
SMILESC#CC1CC(n2cnc3c(N)nc(Cl)nc32)OC1COC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C16H16ClN5O6/c1-3-7-4-9(22-6-19-10-11(18)20-15(17)21-12(10)22)28-8(7)5-27-16(2,13(23)24)14(25)26/h1,6-9H,4-5H2,2H3,(H,23,24)(H,25,26)(H2,18,20,21)
InChIKeyMCTPXOXPJFGGAY-UHFFFAOYSA-N
MW409.79 g/mol
LogP0.54
Rot. Bonds6

About 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid

2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid (PubChem CID 153379529) has the molecular formula C16H16ClN5O6 and a molecular weight of 409.79 g/mol. Its IUPAC name is 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
PubChem CID153379529
Molecular FormulaC16H16ClN5O6
Molecular Weight409.79 g/mol
Exact Mass409.08
IUPAC Name2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
SMILESC#CC1CC(n2cnc3c(N)nc(Cl)nc32)OC1COC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C16H16ClN5O6/c1-3-7-4-9(22-6-19-10-11(18)20-15(17)21-12(10)22)28-8(7)5-27-16(2,13(23)24)14(25)26/h1,6-9H,4-5H2,2H3,(H,23,24)(H,25,26)(H2,18,20,21)
InChIKeyMCTPXOXPJFGGAY-UHFFFAOYSA-N
XLogP0.54
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-[[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]methyl]propanedioic acid
CID 146282733
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 135182674
2-benzyl-2-[[5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379498
2-benzyl-2-[[5-[2-chloro-6-[ethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379456
2-benzyl-2-[[5-[2-chloro-6-[cyclopropylmethyl(methyl)amino]purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379442
2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
2-benzyl-2-[[5-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]propanedioic acid
CID 153379187
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
ethyl 2-[[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-ethynyloxolan-2-yl]methoxy]-3-oxopropanoate
CID 153379298
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid?
The IUPAC name of 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid (CID 153379529) is 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid?
The canonical SMILES for 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid is C#CC1CC(n2cnc3c(N)nc(Cl)nc32)OC1COC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid?
The InChIKey is MCTPXOXPJFGGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O6/c1-3-7-4-9(22-6-19-10-11(18)20-15(17)21-12(10)22)28-8(7)5-27-16(2,13(23)24)14(25)26/h1,6-9H,4-5H2,2H3,(H,23,24)(H,25,26)(H2,18,20,21).
What are the key properties of 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid?
2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid has a molecular weight of 409.79 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid is sourced from PubChem (CID 153379529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).